Resolve output
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Resolve output
The output from resolve follows. The data are for the molecular replacement example using initiation factor 5A shown in the example section of the manual. You can run this data through yourself using the data and command files in the SOLVE/resolve library installation directory, usually located at /usr/local/lib/solve/solve-2.00/lib/examples_resolve/
------------------------ COPYRIGHT NOTICE ---------------------------------
Los Alamos National Laboratory
This program was prepared by the Regents of the University of California at
Los Alamos National Laboratory (the University) under Contract No.
W-7405-ENG-36 with the U.S. Department of Energy (DOE). The University has
certain rights in the program pursuant to the contract and the program should
not be copied or distributed outside your organization. All rights in the
program are reserved by the DOE and the University. Neither the U.S.
Government nor the University makes any warranty, express or implied, or
assumes any liability or responsibility for the use of this software.
*******************************************************
* --- Resolve --- *
* *
* Reciprocal-space solvent flattening and *
* Maximum-likelihood density modification *
* *
* Type "resolvehelp" for on-line help *
* or see "http://resolve.lanl.gov" *
*******************************************************
(version 2.00 of 22-Mar-2001)
Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov"
>hklin sigmaa_2EIF.mtz
Data to be read from mtz file:
sigmaa_2EIF.mtz
>labin FP=FP FC=FC PHIC=PHIC FOM=WCMB
Current value of "LABIN" is:
labin FP=FP FC=FC PHIC=PHIC FOM=WCMB
>mask_cycles 10
Number of mask/image cycles: 10
>minor_cycles 10
Number of minor cycles per mask/image cycle: 10
>solvent_content 0.60 ! solvent fraction
Fraction of unit cell assumed to be solvent is: 0.6000000
>prime_and_switch
Prime-and-switch phasing will be used (requires FC PHIC FP to be input).
>hklout resolve_ps.mtz
Data to be written to mtz file:
resolve_ps.mtz
All done with inputs
The date today is 12-apr-01. Your license is good until 15-jul-07.
User: terwill Logical Name: sigmaa_2EIF.mtz
Status: READONLY Filename: sigmaa_2EIF.mtz
HEADER INFORMATION FROM INPUT MTZ FILE ON INDEX 1
* Title:
...
* Number of Columns = 11
* Number of Reflections = 12490
* Missing value set to NaN in input mtz file
* Column Labels :
H K L FC PHIC FOMM FP SIGFP DELFWT FWT WCMB
* Column Types :
H H H F P W F Q F F W
* Cell Dimensions :
113.95 113.95 32.47 90.00 90.00 90.00
* Resolution Range :
0.00262 0.22672 ( 19.537 - 2.100 A )
* Sort Order :
1 2 3 0 0
* Space group = I4 (number 79)
* Input Program Labels :
H K L FP PHIB FOM HLA HLB HLC HLD FC PHIC SIGFP FWT
* Input File Labels :
H K L FC PHIC FOMM FP SIGFP DELFWT FWT WCMB
* Lookup Table : the number indicates the input column no.
* Array element n corresponds to the nth program label
0 0 0 7 0 11 0 0 0 0 4 5 0 0
FP taken from column 7
FOM taken from column 11
Reading in FC and PHIC from columns 4 5
FOM will be applied to PHIC
Total of 12490 reflections read from file
Mean FOM of input data = 0.2678500
Adding F000 term (0.0) to this list
Closed mtz file
Space group is 79
FORMATTED OLD file opened on unit 11
Logical name: SYMOP, Full name: /usr/local/lib/resolve/symop.lib
Centric Zone 1 Reflections of Type hk0
Cycles of mask generation: 10
Sub-cycles per mask cycle: 10
Warning -- Total of 1 centric phases off by > 0.5000000
degrees
Expected I corrected for centering by factor of 2
Results of wilson scaling:
Scale on I = 1.89
B-value = 9.66
Setting up small boxes for cross-validation
Subdivisions along X Y Z: 6 3 1 for total of 18 boxes.
Results of wilson scaling of model Fc to Fo :
Scale on I to apply to Fc = 3.02
B-value to apply to Fc= .128E-01
Estimates of overall B and scale for fitting Model map to Observed intensities
Overall B = 25.6 Corresponding to rmsd of about 0.6 A.
Overall scale, corresponding to fraction of atoms modelled with this error = 0.28
CC of Observed, Model Intensities vs resolution
(CALC is fit to the observed CC with a pseudo-B)
ACENTRIC CENTRIC
N CC CALC N CC CALC DMIN
20 0.42 0.27 13 -0.36 0.27 14.00
53 0.35 0.27 23 0.20 0.27 10.11
111 0.33 0.26 37 0.16 0.26 7.78
196 0.10 0.25 44 0.13 0.25 6.22
211 0.30 0.23 41 0.41 0.23 5.44
365 0.39 0.22 67 0.01 0.22 4.67
457 0.39 0.20 63 0.27 0.20 4.12
511 0.24 0.19 66 0.25 0.19 3.73
606 0.10 0.17 71 0.29 0.17 3.42
621 0.13 0.16 64 0.22 0.16 3.19
817 0.13 0.14 82 0.23 0.14 2.96
738 0.10 0.13 64 0.14 0.13 2.80
893 0.06 0.12 83 0.17 0.12 2.64
1123 0.03 0.11 92 -0.02 0.11 2.49
1484 0.06 0.09 114 -0.07 0.09 2.33
1395 0.09 0.08 99 0.07 0.08 2.22
1751 0.09 0.07 115 0.15 0.07 2.10
Scaling model reflections with overall scale and B
Resolution cutoff recommended based on CC of FP and FC is: 2.100175
Overall R-factor for FC vs FP: 0.45 for 12491 reflections
Reset-resolution with adjusted_resolution of 2.10 and NREFL = 12491
Total of 0 reflections < 2.10 tossed, leaving a total of 12491
Getting starting map using current phases
Mask cycle 1
big_cycle
get_mask_wang
New Wang averaging radius = 11.57
Mean +/- SD of density in protein region : 0.00 +/- 0.30
Mean +/- SD of density in solvent region : 0.00 +/- 0.13
-------------------------------------------------------------------------------
Plot of probability that a grid point is part of protein region
vs percentiles of grid points
All points to the left of the "+" signs are in solvent masked region
those to right are in protein masked region.
The values of p(protein) should change from low to high approximately at the value
of the fraction of solvent indicated by the "+" signs.
The sharper the transition the better.
Note: the mask is only used to make an estimate of the p(protein)
The values of p(protein) are used to weight the contribution of each grid
point to the likelihood of the map:
p(rho) = p(rho|protein) p(protein) + p(rho|solvent) (1-p(protein))
This says that the probability that we would observe the value "rho" of electron
density at this point is the probability that we would observe "rho" if this were
really protein times the probability that this is protein, plus the probability
that we would observe "rho" if it were really solvent, times the probability that
it is solvent.
Probability that grid points are in protein region
1.0 ...........................................xxxxxxx
. + xxx .
. + xx .
. + xx .
. + xx .
. + xx .
. +x .
p(protein) . xx .
0.5 . x + .
. x + .
. x + .
. x + .
. xx + .
. x + .
. xxx + .
0.0 .xxxxxxxxxxxxxxxxxx...........+...................
0 20 40 60 80 100
Percentile of grid points
-------------------------------------------------------------------------------
Range of P(protein) and percentiles
used for histograms of protein and solvent:
P(protein) Percentile
Low High Low High
Protein: 0.85 1.00 80. 100.
Solvent: 0.00 0.12 0. 44.
Minor cycle 1
Plot of Observed (o) and model (x) electron density distributions for protein region
where the model distribution is given by, p_model(beta*(rho+offset)) = p_ideal(rho)
and then convoluted with a gaussian with width of sigma
where sigma, offset and beta are given below under "Error estimate."
0.05..................................................
. . .
. . .
. xxoo .
. xooxo .
. xo xo .
. xx .xo .
p(rho) . x . xo .
. xo . x .
. x . xx .
. ox . xx .
. x . xxx .
. ox . ooxxxx .
. ox . oooxxxx .
. oxx . ooxxxxooo .
0.0 xxxxxxxx................................xxxxxxxxxx
-2 -1 0 1 2 3
normalized rho (0 = mean of solvent region)
-------------------------------------------------------------------------------
Plot of Observed (o) and model (x)
electron density distributions for solvent region
0.09..................................................
. . .
. . .
. oxo .
. x.xx .
. x. x .
. x . o .
p(rho) . x . x .
. x . x .
. x . x .
. oo . ox .
. x . ox .
. xx . x .
. x . ox .
. xx . xx .
0.0 xxxxxxxxxxxxxx..............xxxxxxxxxxxxxxxxxxxxxx
-2 -1 0 1 2 3
normalized rho (0 = mean of solvent region)
-------------------------------------------------------------------------------
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.31 and 0.13 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 0.63, offset is -0.09 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.27 0.27 0.27
12490 1138 11352
Input phase probabilities weighted by factor of 0.00
Mean normalized structure factor changes this cycle
Acentric Centric
0.24 0.27
11350 1136
New figure of merit () of phasing based on:
(1) experimental phase information, and
(2) likelihood of the resulting map
These are the 2 sources of phase information used in resolve. The phase
information from them should be correlated and the phase information from
the map should increase during maximum- likelihood density modification.
Correlation between prior and map phase information is measured by
, the mean cosine of the phase difference.
Best estimate of true figure of merit of map-likelihood phasing is
ratio of correlation to of prior information
Fraction of phase information from prior is estimated from of prior, map
Acentric reflections only:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.33 0.40 0.40 0.72 0.00 0.40 11352
6.0 0.45 0.73 0.73 0.76 0.00 0.73 431
3.8 0.50 0.80 0.80 0.82 0.00 0.80 1473
3.0 0.36 0.62 0.62 0.75 0.00 0.62 1892
2.6 0.30 0.36 0.36 0.72 0.00 0.36 1932
2.3 0.26 0.22 0.22 0.69 0.00 0.22 3459
2.1 0.31 0.17 0.17 0.65 0.00 0.17 2165
WGT: 0.00 1.00
Centric reflections only:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.27 0.46 0.46 0.56 0.00 0.46 1138
6.0 0.34 0.65 0.65 0.68 0.00 0.65 130
3.8 0.38 0.67 0.67 0.54 0.00 0.67 222
3.0 0.28 0.59 0.59 0.55 0.00 0.59 197
2.6 0.24 0.40 0.40 0.56 0.00 0.40 179
2.3 0.16 0.26 0.26 0.52 0.00 0.26 262
2.1 0.27 0.25 0.25 0.57 0.00 0.25 148
WGT: 0.00 1.00
All reflections:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.33 0.40 0.40 0.70 0.00 0.40 12490
6.0 0.42 0.71 0.71 0.74 0.00 0.71 561
3.8 0.49 0.78 0.78 0.78 0.00 0.78 1695
3.0 0.35 0.62 0.62 0.73 0.00 0.62 2089
2.6 0.29 0.36 0.36 0.70 0.00 0.36 2111
2.3 0.25 0.23 0.23 0.68 0.00 0.23 3721
2.1 0.31 0.17 0.17 0.65 0.00 0.17 2313
WGT: 0.00 1.00
**********************************************************************
* *
* CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.40 *
* BIAS RATIO: 5.39 *
* *
* Bias ratio is given by /(FOMA*FOMB), *
* where phiA and FOMA are phase and from prior (model or *
* experiment) and phiB and FOMB are from map. *
* Bias ratio is about 1 if phiA and phiB are independent, *
* >1 if phiB is biased by phiA, *
* <1 if FOMA or FOMB are overestimated *
* *
* If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO *
**********************************************************************
Cumulative phase change from start to end of this cycle []
DMIN -----acentric-------- --------centric------- ---------all---------
N N N
0.0 0.72 0.82 11352. 0.56 0.74 1138. 0.70 0.81 12490.
6.0 0.76 0.81 431. 0.67 0.78 130. 0.74 0.80 561.
3.8 0.82 0.85 1473. 0.54 0.71 222. 0.78 0.84 1695.
3.0 0.75 0.81 1892. 0.55 0.71 197. 0.73 0.80 2089.
2.6 0.72 0.81 1932. 0.56 0.73 179. 0.70 0.80 2111.
2.3 0.69 0.81 3459. 0.52 0.75 262. 0.68 0.80 3721.
2.1 0.65 0.79 2165. 0.57 0.83 148. 0.65 0.79 2313.
End of first cycle
____________________________________________________________
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.10 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.44 and 0.13 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.00, offset is -0.07 and sigma is a
random variable with rms value of 0.10
Mean starting figure of merit this cycle
Overall Centric Acentric
0.40 0.46 0.40
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.17 0.17
11351 1137
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.48 and 0.13 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.05, offset is -0.08 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.45 0.52 0.45
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.12 0.11
11351 1137
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.48 and 0.13 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.05, offset is -0.09 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.45 0.52 0.45
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.10 0.08
11351 1137
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.49 and 0.12 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.10 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.46 0.53 0.45
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.08 0.07
11351 1137
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.49 and 0.12 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.10 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.46 0.53 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.07 0.07
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.49 and 0.12 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.11 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.47 0.54 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.06 0.06
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.49 and 0.12 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.11 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.47 0.54 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.06 0.06
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.50 and 0.11 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.11 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.47 0.54 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.05 0.05
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.11 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.50 and 0.11 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.06, offset is -0.11 and sigma is a
random variable with rms value of 0.11
Mean starting figure of merit this cycle
Overall Centric Acentric
0.47 0.54 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.04 0.05
11351 1136
Mask cycle 2
big_cycle
get_mask_wang
New Wang averaging radius = 6.47
Mean +/- SD of density in protein region : 0.01 +/- 0.50
Mean +/- SD of density in solvent region : 0.00 +/- 0.10
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.50 and 0.10 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.12 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.47 0.55 0.46
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.05 0.05
11351 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.50 and 0.10 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.15 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.55 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.04 0.04
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.50 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.16 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.03 0.03
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.17 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.55 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.03 0.03
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.17 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.03 0.03
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.07, offset is -0.18 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.03
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.18 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.03
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.18 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.19 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.09 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.18 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Mask cycle 3
big_cycle
get_mask_wang
New Wang averaging radius = 6.37
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.08
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.02 0.02
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.20 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Mask cycle 4
big_cycle
get_mask_wang
New Wang averaging radius = 6.35
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.08
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1135
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.02
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.08 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.21 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.56 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Mask cycle 5
big_cycle
get_mask_wang
New Wang averaging radius = 6.34
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11350 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Mask cycle 6
big_cycle
get_mask_wang
New Wang averaging radius = 6.33
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11350 1135
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11350 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11350 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11350 1136
Mask cycle 7
big_cycle
get_mask_wang
New Wang averaging radius = 6.32
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.01 0.01
11351 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.08, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.01
11351 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11351 1136
Mask cycle 8
big_cycle
get_mask_wang
New Wang averaging radius = 6.32
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11351 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11351 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11351 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11351 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Mask cycle 9
big_cycle
get_mask_wang
New Wang averaging radius = 6.32
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 10
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.22 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Mask cycle 10
big_cycle
get_mask_wang
New Wang averaging radius = 6.31
Mean +/- SD of density in protein region : 0.00 +/- 0.51
Mean +/- SD of density in solvent region : 0.00 +/- 0.07
-------------------------------------------------------------------------------
Plot of probability that a grid point is part of protein region
vs percentiles of grid points
All points to the left of the "+" signs are in solvent masked region
those to right are in protein masked region.
The values of p(protein) should change from low to high approximately at the value
of the fraction of solvent indicated by the "+" signs.
The sharper the transition the better.
Note: the mask is only used to make an estimate of the p(protein)
The values of p(protein) are used to weight the contribution of each grid
point to the likelihood of the map:
p(rho) = p(rho|protein) p(protein) + p(rho|solvent) (1-p(protein))
This says that the probability that we would observe the value "rho" of electron
density at this point is the probability that we would observe "rho" if this were
really protein times the probability that this is protein, plus the probability
that we would observe "rho" if it were really solvent, times the probability that
it is solvent.
Probability that grid points are in protein region
1.0 ....................................xxxxxxxxxxxxxx
. + x .
. + x .
. + x .
. + x .
. + .
. +x .
p(protein) . + .
0.5 . x .
. x+ .
. + .
. x + .
. x + .
. x + .
. xx + .
0.0 .xxxxxxxxxxxxxxxxxxxxxxx......+...................
0 20 40 60 80 100
Percentile of grid points
-------------------------------------------------------------------------------
Range of P(protein) and percentiles
used for histograms of protein and solvent:
P(protein) Percentile
Low High Low High
Protein: 0.89 1.00 70. 100.
Solvent: 0.00 0.13 0. 52.
Minor cycle 1
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 2
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 3
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 4
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 5
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11350 1136
Minor cycle 6
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11349 1136
Minor cycle 7
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11349 1136
Minor cycle 8
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11349 1136
Minor cycle 9
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11349 1136
Minor cycle 10
____________________________________________________________
Final cycle
Plot of Observed (o) and model (x) electron density distributions for protein region
where the model distribution is given by, p_model(beta*(rho+offset)) = p_ideal(rho)
and then convoluted with a gaussian with width of sigma
where sigma, offset and beta are given below under "Error estimate."
0.03..................................................
. . .
. . .
. xxxxxxoo . .
. ox oooox oo .
. ox o xx. .
. ox xxoo .
p(rho) . x xxo .
. xx . xo .
. o x . xx .
. xx . oxxx .
. x . oooxxxxxx .
. xo . ooooooxxxxxxx .
. xx . ooooxxxxxxo .
xxo . xxxxo
0.0 o................................................x
-2 -1 0 1 2 3
normalized rho (0 = mean of solvent region)
-------------------------------------------------------------------------------
Plot of Observed (o) and model (x)
electron density distributions for solvent region
0.18..................................................
. . .
. . .
. oo .
. . .
. . .
. o.o .
p(rho) . . .
. o. o .
. . .
. xxxo .
. x . xx .
. x . xx .
. xx o . x .
. xxx o . o xx .
0.0 xxxxxxxxxxxxxoooo.......ooooxxxxxxxxxxxxxxxxxxxxxx
-2 -1 0 1 2 3
normalized rho (0 = mean of solvent region)
-------------------------------------------------------------------------------
Error estimate for map on this cycle
The estimated error in this map is 0.12 based on an analysis of the electron
density distributions in the protein and solvent regions with rms
values of 0.51 and 0.07 respectively.
The value of the scale factor beta relating idealized density distributions
P_ideal(rho) to observed ones is:
obs_rho = beta * (ideal_rho + offset) + sigma
where beta = 1.09, offset is -0.23 and sigma is a
random variable with rms value of 0.12
Mean starting figure of merit this cycle
Overall Centric Acentric
0.48 0.57 0.47
12490 1138 11352
Input phase probabilities weighted by factor of 0.00
Mean normalized structure factor changes this cycle
Acentric Centric
0.00 0.00
11349 1136
New figure of merit () of phasing based on:
(1) experimental phase information, and
(2) likelihood of the resulting map
These are the 2 sources of phase information used in resolve. The phase
information from them should be correlated and the phase information from
the map should increase during maximum- likelihood density modification.
Correlation between prior and map phase information is measured by
, the mean cosine of the phase difference.
Best estimate of true figure of merit of map-likelihood phasing is
ratio of correlation to of prior information
Fraction of phase information from prior is estimated from of prior, map
Acentric reflections only:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.34 0.47 0.47 0.23 0.00 0.47 11352
6.0 0.45 0.79 0.79 0.46 0.00 0.79 431
3.8 0.51 0.83 0.83 0.42 0.00 0.82 1473
3.0 0.37 0.74 0.74 0.27 0.00 0.74 1892
2.6 0.30 0.49 0.49 0.21 0.00 0.49 1932
2.3 0.27 0.31 0.31 0.16 0.00 0.31 3459
2.1 0.32 0.19 0.19 0.13 0.00 0.19 2165
WGT: 0.00 1.00
Centric reflections only:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.27 0.57 0.57 0.24 0.00 0.57 1138
6.0 0.34 0.68 0.68 0.38 0.00 0.68 130
3.8 0.38 0.73 0.73 0.27 0.00 0.70 222
3.0 0.28 0.69 0.69 0.30 0.00 0.69 197
2.6 0.24 0.56 0.56 0.16 0.00 0.56 179
2.3 0.16 0.42 0.42 0.22 0.00 0.42 262
2.1 0.27 0.34 0.34 0.15 0.00 0.34 148
WGT: 0.00 1.00
All reflections:
--Figure of merit-- CC Fraction Total
DMIN Prior Map Total Prior-Map from Prior (corrected) N
ALL: 0.33 0.48 0.48 0.23 0.00 0.48 12490
6.0 0.42 0.76 0.76 0.44 0.00 0.76 561
3.8 0.49 0.81 0.81 0.40 0.00 0.81 1695
3.0 0.36 0.73 0.73 0.27 0.00 0.73 2089
2.6 0.30 0.50 0.50 0.20 0.00 0.50 2111
2.3 0.26 0.32 0.32 0.16 0.00 0.32 3721
2.1 0.31 0.20 0.20 0.13 0.00 0.20 2313
WGT: 0.00 1.00
**********************************************************************
* *
* CORRECTED OVERALL FIGURE OF MERIT OF PHASING: 0.48 *
* BIAS RATIO: 1.42 *
* *
* Bias ratio is given by /(FOMA*FOMB), *
* where phiA and FOMA are phase and from prior (model or *
* experiment) and phiB and FOMB are from map. *
* Bias ratio is about 1 if phiA and phiB are independent, *
* >1 if phiB is biased by phiA, *
* <1 if FOMA or FOMB are overestimated *
* *
* If BIAS RATIO <1, CORRECTED FOM = ESTIMATED FOM * BIAS RATIO *
**********************************************************************
Cumulative phase change from start to end of this cycle []
DMIN -----acentric-------- --------centric------- ---------all---------
N N N
0.0 0.25 0.36 11352. 0.25 0.40 1138. 0.25 0.36 12490.
6.0 0.47 0.50 431. 0.39 0.48 130. 0.45 0.50 561.
3.8 0.43 0.48 1473. 0.27 0.39 222. 0.41 0.47 1695.
3.0 0.29 0.34 1892. 0.30 0.43 197. 0.29 0.35 2089.
2.6 0.23 0.32 1932. 0.16 0.36 179. 0.22 0.32 2111.
2.3 0.18 0.29 3459. 0.22 0.34 262. 0.18 0.29 3721.
2.1 0.15 0.23 2165. 0.15 0.43 148. 0.15 0.25 2313.
All done .. writing out new phases
(Q)QOPEN allocated # 1
User: terwill Logical Name: resolve_ps.mtz
Status: UNKNOWN Filename: resolve_ps.mtz
HEADER INFORMATION FOR OUTPUT MTZ FILE ON INDEX 3
* Title:
* Number of Columns = 10
* Number of Reflections = 12490
* Missing value set to NaN in output mtz file
* Column Labels :
H K L FP PHIM FOMM HLAM HLBM HLCM HLDM
* Column Types :
H H H F P W A A A A
* Cell Dimensions :
113.95 113.95 32.47 90.00 90.00 90.00
* Resolution Range :
0.00262 0.22672 ( 19.542 - 2.100 A )
* There is no sort order recorded in the MTZ header
* Space group = I4 (number 79)
**********************************************************************
* *
* NOTE: HIGH RESOLUTION LIMIT ADJUSTED TO 2.10 A *
* (Use the keyword resolution to set a different value) *
* *
**********************************************************************