------------------------ 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. ******************************************************* * --- SOLVE --- * * * * Automated structure solution for MAD and MIR * * * * Please type "solvehelp" for on-line help * * or see "http://solve.lanl.gov" * ******************************************************* (version 2.09 of 02-Apr-2005 / Size = 6) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" Dataset title: SOLVE 06-Apr-05 Space group number is: 5 Space group name from file name is: c2 Rescaling standard dataset to put it on approximate absolute scale. NRES = 100; expected = 98000.00 ; observed in lowest resolution shell = 429063.8 ... Scale factor = 0.2284043 -------------------------------------------------- *** Analysis of this scaled MAD data set *** Fbar,sigma,Delano,sigma for 3 wavelengths written to: mad_fbar.scl F+,sigma,F-,sigma for 3 wavelengths written to: mad_fpfm.scl ** Completeness of Fbar data at each wavelength: ** Completeness of dataset 1 ( F > 2.000000 * sigma) set 1 with 2 se atoms, lambda 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 2 4.500 317 316 99.7 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 190 100.0 10 3.000 254 254 100.0 total 1822 1821 99.9 Completeness of dataset 2 ( F > 2.000000 * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 238 99.6 2 4.500 317 316 99.7 3 4.200 120 120 100.0 4 3.975 120 119 99.2 5 3.750 155 154 99.4 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 190 100.0 10 3.000 254 254 100.0 total 1822 1818 99.8 Completeness of dataset 3 ( F > 2.000000 * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 2 4.500 317 316 99.7 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 190 100.0 10 3.000 254 254 100.0 total 1822 1821 99.9 ** R-factors for F-bar data dispersive differences ** Dispersive differences lambda 2 - lambda 1 (Delta f-prime = 2.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 233 216.346 0.030 1.000 0.00 9.51 0.00 2 4.500 314 204.303 0.033 1.000 2.95 8.36 0.35 3 4.200 119 196.437 0.031 1.001 0.00 8.14 0.00 4 3.975 118 168.250 0.031 1.001 1.39 7.10 0.20 5 3.750 153 169.673 0.032 1.000 1.17 7.02 0.17 6 3.600 111 151.201 0.029 0.999 0.00 6.16 0.00 7 3.450 142 129.803 0.031 1.000 0.00 5.34 0.00 8 3.300 170 128.771 0.032 1.000 0.00 5.60 0.00 9 3.150 189 124.560 0.031 1.000 0.00 5.14 0.00 10 3.000 250 115.008 0.031 1.000 0.36 4.73 0.08 Total: 1799 162.951 0.031 1.000 0.00 7.02 0.10 Recommended resolution cut-off = 3.45 Dispersive differences lambda 3 - lambda 1 (Delta f-prime = 8.000000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 239 225.298 0.051 1.000 10.22 10.12 1.01 2 4.500 314 204.612 0.051 0.999 10.14 8.37 1.21 3 4.200 120 198.044 0.050 1.001 9.23 8.18 1.13 4 3.975 120 170.529 0.053 1.000 8.94 7.35 1.22 5 3.750 154 171.697 0.045 0.999 7.07 7.09 1.00 6 3.600 112 152.178 0.052 1.000 7.52 6.27 1.20 7 3.450 143 130.124 0.061 1.000 8.18 5.44 1.50 8 3.300 171 129.692 0.048 1.000 5.35 5.66 0.95 9 3.150 190 125.220 0.057 1.000 7.21 5.09 1.42 10 3.000 254 117.322 0.055 1.000 6.17 4.86 1.27 Total: 1817 165.209 0.052 1.000 8.30 7.18 1.19 Recommended resolution cut-off = 3.00 Dispersive differences lambda 3 - lambda 2 (Delta f-prime = 5.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 237 222.268 0.041 1.000 5.04 10.14 0.50 2 4.500 313 204.076 0.041 0.999 6.02 8.37 0.72 3 4.200 119 196.034 0.035 0.999 3.04 8.23 0.37 4 3.975 115 165.487 0.039 1.000 3.10 7.00 0.44 5 3.750 152 169.293 0.037 0.999 3.46 7.06 0.49 6 3.600 112 152.259 0.038 1.000 3.86 6.19 0.62 7 3.450 142 130.330 0.049 1.000 5.73 5.38 1.06 8 3.300 171 128.483 0.039 1.001 3.37 5.52 0.61 9 3.150 190 125.312 0.042 1.001 4.30 5.21 0.83 10 3.000 253 116.076 0.042 1.000 3.60 4.83 0.74 Total: 1804 163.721 0.040 1.000 4.50 7.15 0.66 Recommended resolution cut-off = 3.00 Anomalous differences lambda 1 (f" = 3.000000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 233 217.075 0.047 1.002 3.40 13.11 0.26 2 4.500 309 202.511 0.050 1.002 6.32 11.46 0.55 3 4.200 118 194.140 0.047 1.001 4.58 10.99 0.42 4 3.975 117 166.611 0.047 1.001 3.74 9.71 0.39 5 3.750 151 168.301 0.046 1.000 3.07 9.65 0.32 6 3.600 107 145.595 0.042 1.001 0.00 8.28 0.00 7 3.450 139 126.844 0.051 1.000 4.62 7.07 0.65 8 3.300 167 124.470 0.055 1.000 5.20 7.15 0.73 9 3.150 187 124.637 0.054 1.000 4.89 7.08 0.69 10 3.000 249 113.907 0.049 1.000 2.96 6.51 0.45 Total: 1777 161.304 0.049 1.001 4.41 9.57 0.47 Recommended resolution cut-off = 3.00 Anomalous differences lambda 2 (f" = 5.000000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 227 209.685 0.055 1.003 9.38 12.52 0.75 2 4.500 307 202.214 0.053 1.001 7.38 11.50 0.64 3 4.200 114 190.467 0.049 1.000 4.91 10.90 0.45 4 3.975 117 169.812 0.051 1.000 5.79 9.92 0.58 5 3.750 150 165.794 0.058 0.999 7.47 9.42 0.79 6 3.600 111 150.582 0.062 1.000 9.20 8.54 1.08 7 3.450 138 128.009 0.061 1.000 7.39 7.15 1.03 8 3.300 166 124.845 0.065 1.002 6.87 7.25 0.95 9 3.150 181 120.746 0.056 1.001 5.36 6.80 0.79 10 3.000 250 113.803 0.070 1.002 7.85 6.46 1.22 Total: 1761 159.874 0.057 1.001 7.43 9.45 0.84 Recommended resolution cut-off = 3.00 Anomalous differences lambda 3 (f" = 3.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 228 208.951 0.046 1.003 2.90 12.45 0.23 2 4.500 308 202.227 0.047 1.000 4.31 11.54 0.37 3 4.200 116 190.676 0.051 1.001 5.40 10.82 0.50 4 3.975 114 161.262 0.049 1.000 4.24 9.27 0.46 5 3.750 151 170.100 0.046 1.000 2.31 9.71 0.24 6 3.600 110 148.607 0.053 1.001 5.27 8.43 0.62 7 3.450 137 125.523 0.054 1.001 5.22 6.99 0.75 8 3.300 167 124.397 0.056 1.002 5.07 7.17 0.71 9 3.150 186 123.744 0.055 1.001 5.56 6.94 0.80 10 3.000 248 114.240 0.056 1.001 4.82 6.54 0.74 Total: 1765 159.648 0.050 1.001 4.55 9.42 0.53 Recommended resolution cut-off = 3.00 ANALYZE_MAD: Run MADMRG and MADBST on MAD data to get ready for SOLVE Correlation of anomalous differences at different wavelengths. (You should probably cut your data off at the resolution where this drops below about 0.3. A good dataset has correlation between peak and remote of at least 0.7 overall. Data with correlations below about 0.5 probably are not contributing much.) CORRELATION FOR WAVELENGTH PAIRS DMIN 1 VS 2 1 VS 3 2 VS 3 6.00 0.22 0.12 0.30 4.50 0.23 0.30 0.40 4.20 0.23 0.30 0.30 3.98 0.39 0.19 0.37 3.75 0.39 0.27 0.38 3.60 0.44 0.33 0.46 3.45 0.41 0.30 0.48 3.30 0.48 0.27 0.36 3.15 0.41 0.27 0.53 3.00 0.44 0.36 0.45 ALL 0.32 0.26 0.39 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9782 f-prime = -10.00 f" = 3.00 Form factors at lambda = 0.9779 f-prime = -7.50 f" = 5.00 Form factors at lambda = 0.8856 f-prime = -2.00 f" = 3.50 Fa Patterson from MADBST to be written to: patterson.patt Script file suitable for running SOLVE written to: solve_mad.script Datafile for SOLVE with MADMRG-compressed dataset ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs, , from MADBST) is: solve.data ----------NEW DATASET BEGINS HERE--------------- Rescaling standard dataset to put it on approximate absolute scale. NRES = 100; expected = 98000.00 ; observed in lowest resolution shell = 432624.4 ... Scale factor = 0.2265244 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 238 99.6 2 4.500 317 317 100.0 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 189 99.5 10 3.000 254 212 83.5 total 1822 1778 97.6 SCALE_MIR for dataset 1 Scale derivatives to previously-scaled native. Default of "fp_or_fm" ( use either F+ or F- if available) will be used as this flag was not set Analysis of this MIR dataset. Fnative, sigma, and (Fbar,sigma, delano,sig) for 1 derivatives written to: mir_fbar.scl Fnative, sigma, and (F+,sigma,F-,sig) for 1 derivatives written to: mir_fpfm.scl ** Completeness of native data (F > 2.000000 * sigma) Reflections observed: Possible Found % complete shell dmin 1 6.000 239 238 99.6 2 4.500 317 317 100.0 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 189 99.5 10 3.000 254 212 83.5 total 1822 1778 97.6 -------------------------------------------------- *** Analysis of this scaled deriv data set *** ** Completeness of Fbar data for each derivative: ** Derivative 1 set 1 with 1 pt atoms, deriv 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 238 99.6 2 4.500 317 317 100.0 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 190 100.0 10 3.000 254 212 83.5 total 1822 1779 97.6 ** R-factors for F-bar data isomorphous differences ** isomorphous differences derivs 1 - native Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 237 225.397 0.254 1.004 68.87 11.65 5.91 2 4.500 317 204.631 0.236 1.006 58.52 10.04 5.83 3 4.200 120 195.215 0.207 1.008 50.13 9.72 5.16 4 3.975 119 165.581 0.254 1.004 50.32 8.36 6.02 5 3.750 155 163.990 0.249 1.000 48.83 8.13 6.00 6 3.600 112 149.516 0.243 1.004 42.88 7.42 5.78 7 3.450 143 135.230 0.257 0.999 42.19 6.46 6.54 8 3.300 172 130.340 0.270 1.001 42.73 6.63 6.44 9 3.150 189 121.253 0.264 1.003 38.87 5.91 6.58 10 3.000 211 114.502 0.262 1.004 36.19 5.71 6.33 Total: 1775 164.741 0.248 1.003 50.46 8.47 6.08 Recommended resolution cut-off = 3.00 ** R-factors for anomalous differences ** anomalous differences deriv 1 Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 232 215.593 0.047 1.000 7.46 11.74 0.64 2 4.500 311 197.708 0.044 1.002 5.10 10.52 0.48 3 4.200 119 194.770 0.041 1.002 3.16 10.22 0.31 4 3.975 116 168.877 0.039 1.001 2.61 8.93 0.29 5 3.750 153 160.807 0.038 1.000 0.00 8.57 0.00 6 3.600 111 153.367 0.045 1.000 4.38 8.05 0.54 7 3.450 140 123.909 0.042 1.000 2.47 6.50 0.38 8 3.300 169 133.775 0.041 0.999 2.42 7.14 0.34 9 3.150 187 118.543 0.039 1.000 0.80 6.27 0.13 10 3.000 208 111.083 0.039 1.000 0.00 6.01 0.00 Total: 1746 161.012 0.042 1.001 3.85 8.82 0.32 Recommended resolution cut-off = 3.87 Script file suitable for running SOLVE written to: solve_mir.script ------------------------------------------------ Combining a total of 1 MIR and 1 MAD datasets to form a composite dataset ----------NEW DATASET BEGINS HERE--------------- **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 3 (NSET) Cross-vectors tested in HASSP: 6 (ICRMAX, DEFAULT=20) HASSP solutions saved per deriv: 30 (NTOPHASSP, DEFAULT=30) Fourier peaks saved per map: 30 (NTOPFOUR, DEFAULT=10) Sites per derivative: 2 (NSOLSITE, DEFAULT=20) Derivative solutions per seed: 5 (NTOPDERIV, DEFAULT=5) Seeds per derivative tested: 3 (NSEEDTEST,DEFAULT=10) Sorted seeds to use 5 (NSEEDSOLVE, DEFAULT=5) Number of final solutions saved: 5 (NTOPSOLVE, DEFAULT=5) Sites per derivative vary with derivative. Derivative Max sites 1 2 2 -1 3 1 Solutions obtained will be compared to input solution (ICHECKSOLVE) Correlated phasing used (CORRELPHASE) Patterson map for derivative 1 will be read directly from: patterson.patt For derivative 1 the heavy atom structure factor components parallel to and perpendicular to the native structure factor will be read from columns 9 and 10 Standard difference fouriers will be calculated for derivative 2 Standard difference fouriers will be calculated for derivative 3 For derivative 3 the corresponding native data will be read from columns 11 and 12 For derivative 3 the corresponding native dataset is "derivative" 2 Datafile with 16 columns of data: Title:solve.data (cols 1 to 10) and mir_fbar.scl Data: madmrg: MOCK FNAT Data: madmrg: MOCK sig FNAT Data: madmrg: MOCK FDER Data: madmrg: MOCK sig FDER Data: madmrg: MOCK DEL ANO Data: madmrg: MOCK sig DEL ANO Data: madmrg: Del iso for Patterson Data: madmrg: Sigma of del iso for Patterson Data: = Fa component along Fo weighted by fom Data: = weighted Fa component perpendicular to Fo Data: Native F data Data: Native sigma of F data Data: Fbar set 1 with 1 pt atoms, deriv 1 Data: Sig of Fbar set 1 with 1 pt atoms, deriv 1 Data: Del Ano (F+ - F-) set 1 with 1 pt atoms, deriv 1 Data: sig of Del Ano set 1 with 1 pt atoms, deriv 1 Fnat,sigma taken from columns 1 2 Fder,sig,Delano,sig deriv 1 from cols: 3 4 5 6 Fder,sig,Delano,sig deriv 2 from cols: 11 12 0 0 Fder,sig,Delano,sig deriv 3 from cols: 13 14 15 16 Check solution to be compared to all solutions found: Derivative 1: Site X Y Z 1 0.440 0.160 0.380 2 0.230 0.450 0.165 3 0.180 0.530 0.770 Derivative 2: Site X Y Z Derivative 3: Site X Y Z 1 0.180 0.530 0.770 ********************************************************** ANALYZE_SOLVE: analysis of top 1 solutions ************************************************************* Solution 1 *********************** Analysis of this solution ************* ****** Analysis of non-randomness of native Fourier map ****** A. Maps with distinct solvent regions havea high standard deviation of local r.m.s. electron density. For this map the SD of this local r.m.s. is 0.2787053 B. Maps with distinct solvent regions also have a high correlation of local r.m.s. electron density with density at neighboring locations. Typical values for poor maps in this structure solution are 0.1283073 +/- 7.4281111E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.2468866 The correlation coefficient is used here in scoring. Skew of the map is: 0.5446171 ****** Analysis of derivative solutions with the difference Patterson ****** and with cross-validation difference Fouriers ----------------------------------------------- Derivative # 1 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.438 0.167 0.385 80.505 2 0.229 0.444 0.167 79.514 Evaluation of this test soln with 2 sites after optimizing occupancy of each site Cross-vectors for sites 1 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.875 0.000 -0.771 10791.8 12962.0 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.208 0.278 -0.219 10796.0 6401.26 1 2 -0.667 0.278 -0.552 10793.2 6401.26 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.458 0.000 -0.333 10422.8 12645.0 2 Overall quality of this Patterson soln = 11667.1 Overall quality of the fit to patterson = 3.10646 Avg normalized peak height = 5217.70 Cross-validation fouriers calculated with all heavy atoms in all derivs except the site being evaluated and any sites equivalent to it. Site x y z occ B -- PEAK HEIGHT -- 1 0.439 0.160 0.381 0.490 18.823 16.54 2 0.229 0.450 0.165 0.417 21.490 16.40 ----------------------------------------------- Derivative # 2 Cross-validation fouriers calculated with all heavy atoms in all derivs except the site being evaluated and any sites equivalent to it. Site x y z occ B -- PEAK HEIGHT -- ----------------------------------------------- Derivative # 3 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.318 0.000 0.229 112.715 Evaluation of this test soln with 1 sites after optimizing occupancy of each site Cross-vectors for sites 1 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.635 0.000 -0.458 25409.5 25409.5 2 Overall quality of this Patterson soln = 8983.61 Overall quality of the fit to patterson = 0.248592E-04 Avg normalized peak height = 6352.37 Cross-validation fouriers calculated with all heavy atoms in all derivs except the site being evaluated and any sites equivalent to it. Site x y z occ B -- PEAK HEIGHT -- 1 0.320 0.000 0.230 0.499 25.316 22.48 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 4.30 3.30 12.6 2.52 Cross-validation Fourier: 17.5 0.500 42.0 49.0 NatFourier CCx100: 12.8 7.43 24.7 1.60 Mean figure of meritx100: 0.000E+00 18.9 74.1 3.92 Correction for Z-scores: -23.9 Overall Z-score value: 33.1 ****** Overall analysis of phasing for solution 1************ HEAVY: Refine heavy atom parameters File title: SOLVE 06-Apr-05 CRYSTALLOGRAPHIC PARAMETERS A = 76.00 B = 28.00 C = 42.00 alpha = 90.00 beta = 103.00 gamma = 90.00 PHASES CALCULATED EVERY 5 DEGREES RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY SIGMAS FROM data FILE WILL BE USED STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED THE BETA VALUES FOR EACH DERIV WILL BE SET TO 1.0 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING TYPE OF REFINEMENT SELECTED: UNPHASED ORIGIN-REMOVED PATTERSON REFINEMENT ONLY Bayesian Correlated Phasing will be used RESOLUTION LIMITS IN ANGSTROMS: 3.000 20.000 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR INCLUSION IN REFINEMENT OR PHASING= 0.000 MINIMUM NATIVE F: 0.000 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT: 0.000 MINIMUM ALLOWED ISOTROPIC B: 0.000 PARAMETER SHIFTS GREATER THAN 0.0000 TIMES SIGMA WILL BE SCALED BY 0.5000 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE: 1.000 NUMBER OF REFINEMENT CYCLES IS 2 DERIVATIVES REFINED DURING THESE CYCLES ARE : 0 0 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS 1 INPUT data FILE WITH 16 COLUMNS IS: combine.scl_1_2 COLUMN 0 : solve.data (cols 1 to 10) and mir_fbar.scl ,cols 1 to COLUMN 1 : madmrg: MOCK FNAT COLUMN 2 : madmrg: MOCK sig FNAT COLUMN 3 : madmrg: MOCK FDER COLUMN 4 : madmrg: MOCK sig FDER COLUMN 5 : madmrg: MOCK DEL ANO COLUMN 6 : madmrg: MOCK sig DEL ANO COLUMN 7 : madmrg: Del iso for Patterson COLUMN 8 : madmrg: Sigma of del iso for Patterson COLUMN 9 : = Fa component along Fo weighted by fom COLUMN 10 : = weighted Fa component perpendicular to Fo COLUMN 11 : Native F data COLUMN 12 : Native sigma of F data COLUMN 13 : Fbar set 1 with 1 pt atoms, deriv 1 COLUMN 14 : Sig of Fbar set 1 with 1 pt atoms, deriv 1 COLUMN 15 : Del Ano (F+ - F-) set 1 with 1 pt atoms, deriv 1 COLUMN 16 : sig of Del Ano set 1 with 1 pt atoms, deriv 1 data COLUMNS FOR NATIVE F AND SIGMA: 1 2 data COLUMNS FOR BEST AND MOST PROB PHASES AND FIGURE OF MERIT: 0 0 0 OVERALL SCALE FACTOR FOR ALL data = 1.000 SCALE FACTOR FOR NATIVE SIGMAS = 1.000 DERIVATIVE INFORMATION FOR 3 COMPOUNDS COMPOUND 1 set 1 with 1 pt atoms, deriv 1 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 3 4 5 6 THIS DERIVATIVE WILL BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 2 Native from dataset # 2 (an MIR set) used as a deriv. COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 11 12 0 0 THIS DERIVATIVE WILL BE USED IN PHASING OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 3 set 1 with 1 pt atoms, deriv 1 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 13 14 0 0 THIS DERIVATIVE WILL BE USED IN PHASING OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 0.947*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 CARRYING OUT STANDARD REFINEMENT Total of 2 cycles will be done Derivs refined will be 0 0 SUMMARY OF RESULTS ON FINAL CYCLE: NUMBER OF REFLECTIONS READ = 1822 NUMBER OF F .GT. FMIN = 1817 NUMBER OF F IN RES. LIMITS = 1817 NUMBER OF F .GT. MIN = 1815 NUMBER OF F USED TO REFINE = 0 FIGURE OF MERIT < 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0 # OF REFLECTIONS 40 56 57 62 107 97 152 259 394 592 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 N: 1816 105 152 202 219 247 278 295 318 MEAN FIG MERIT: 0.74 0.81 0.80 0.75 0.71 0.75 0.74 0.72 0.72 COMPOUND 1 set 1 with 1 pt atoms, deriv 1 DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 CENTRIC REFLNS: 262. 32. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 33.7 46.6 39.1 39.4 29.2 33.9 27.6 21.6 23.8 RMS RESIDUAL: 30.2 38.9 25.4 15.2 25.0 19.6 55.6 18.6 18.2 RMS(FH)/RMS(E): 1.12 1.20 1.54 2.59 1.17 1.73 0.50 1.16 1.31 CENTRIC R FACT: 0.45 0.43 0.44 0.36 0.49 0.49 0.56 0.51 0.26 ACENTRIC REFLN: 1543. 72. 116. 170. 188. 211. 241. 256. 289. RMS DERIV FPH: 194.0 318.1 221.4 236.9 234.6 197.9 159.2 146.7 136.0 RMS SIGMA FPH: 23.3 48.8 22.5 30.0 26.1 24.4 17.0 16.6 14.8 RMS SIGMA FP: 23.5 49.0 22.8 30.3 26.3 24.6 17.2 16.8 14.9 RMS HA F: 30.5 44.8 39.6 37.0 33.0 29.9 28.0 24.6 22.2 RMS RESIDUAL: 25.4 38.8 29.4 35.3 29.3 26.3 19.8 18.9 16.7 RMS(FH)/RMS(E): 1.20 1.15 1.34 1.05 1.12 1.14 1.42 1.30 1.33 ANOM DIFFS: 1543. 72. 116. 170. 188. 211. 241. 256. 289. RMS OBS DIFF: 11.1 14.1 14.5 13.0 11.8 10.6 10.6 9.3 9.0 RMS CALC DIFF: 9.1 11.9 11.1 10.6 9.5 9.0 8.9 8.0 7.1 RMS RESIDUAL: 7.7 11.5 9.2 9.0 9.0 7.3 6.8 6.1 6.3 RATIO ISO/ANO: 4.65 5.15 4.99 4.83 4.68 4.56 4.44 4.33 4.23 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 0.0 0.0 0.0 0.0 0.0 52.6 10.7 12.6 ANOMALOUS LOC: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 1.7 RMS FPH : 318.1 221.4 236.9 234.6 197.9 159.2 146.7 136.0 RMS FH : 44.8 39.6 37.0 33.0 29.9 28.0 24.6 22.2 RMS SIGMA: 69.1 32.0 42.6 37.0 34.7 24.2 23.7 21.0 COMPOUND 2 Native from dataset # 2 (an MIR set) used as a deriv. DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 CENTRIC REFLNS: 260. 31. 36. 31. 31. 36. 34. 32. 29. RMS HA F: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS RESIDUAL: 68.8 86.5 57.1 83.2 70.2 73.1 58.0 66.3 47.5 RMS(FH)/RMS(E): 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 CENTRIC R FACT: 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 ACENTRIC REFLN: 1512. 73. 116. 171. 188. 211. 244. 262. 247. RMS DERIV FPH: 194.0 320.8 216.3 235.8 230.9 192.7 161.5 149.0 133.8 RMS SIGMA FPH: 6.9 11.3 7.6 8.4 8.1 6.8 5.7 5.2 4.7 RMS SIGMA FP: 23.6 48.7 22.8 30.2 26.3 24.6 17.1 16.7 14.6 RMS HA F: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS RESIDUAL: 60.6 59.8 52.3 71.2 76.5 60.3 53.9 55.1 54.7 RMS(FH)/RMS(E): 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 78.2 53.4 78.1 66.8 69.8 56.2 65.2 46.4 RMS FPH : 320.8 216.3 235.8 230.9 192.7 161.5 149.0 133.8 RMS FH : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS SIGMA: 50.0 24.0 31.4 27.5 25.6 18.1 17.5 15.4 COMPOUND 3 set 1 with 1 pt atoms, deriv 1 DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 CENTRIC REFLNS: 261. 31. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 70.4 95.2 87.2 74.5 71.7 62.8 53.6 55.8 47.3 RMS RESIDUAL: 71.8 78.9 66.2 80.4 76.0 73.3 62.6 79.9 52.7 RMS(FH)/RMS(E): 0.98 1.21 1.32 0.93 0.94 0.86 0.86 0.70 0.90 CENTRIC R FACT: 0.57 0.49 0.57 0.58 0.61 0.54 0.60 0.61 0.57 ACENTRIC REFLN: 1512. 73. 116. 171. 188. 211. 244. 262. 247. RMS DERIV FPH: 204.8 333.4 238.2 251.6 240.7 200.8 170.4 157.8 140.5 RMS SIGMA FPH: 5.1 8.5 5.9 6.3 6.0 5.1 4.3 3.9 3.5 RMS SIGMA FP: 23.6 48.7 22.8 30.2 26.3 24.6 17.1 16.7 14.6 RMS HA F: 64.7 91.9 86.8 78.4 68.7 64.2 56.5 52.6 46.3 RMS RESIDUAL: 59.4 57.5 51.9 70.3 75.1 59.8 52.1 53.0 54.3 RMS(FH)/RMS(E): 1.09 1.60 1.67 1.11 0.91 1.07 1.09 0.99 0.85 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 70.1 63.2 75.4 73.0 70.1 61.1 79.1 51.7 RMS FPH : 333.4 238.2 251.6 240.7 200.8 170.4 157.8 140.5 RMS FH : 91.9 86.8 78.4 68.7 64.2 56.5 52.6 46.3 RMS SIGMA: 49.5 23.5 30.9 27.0 25.2 17.6 17.2 15.0 Analysis of correlated modeling and non-isomorphism errors obtained using phased residuals. The derivatives were grouped into 2 sets where the members of a set had some mutual correlation. Set 1 contains derivatives 1 Set 2 contains derivatives 2 3 SUMMARY OF CORRELATED ERRORS AMONG DERIVATIVES DERIVATIVE: 1 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 RMS errors correlated and uncorrelated with others in group: Correlated: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Uncorrelated: 19.8 0.0 0.0 0.0 0.0 0.0 52.6 10.7 12.6 Correlation of errors with other derivs: DERIV 2: 0.14 0.36 0.00 0.09 0.17 0.11 0.00 0.35 0.12 DERIV 3: 0.13 0.31 0.00 0.09 0.25 0.09 0.00 0.25 0.15 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 Errors correlated and uncorrelated with others in group: Correlated: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Uncorrelated: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 Correlation of errors with other derivs: DERIV 2: 0.27 0.31 0.36 0.37 0.31 0.17 0.25 0.22 0.24 DERIV 3: 0.25 0.26 0.32 0.35 0.30 0.16 0.22 0.25 0.23 DERIVATIVE: 2 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 RMS errors correlated and uncorrelated with others in group: Correlated: 62.7 69.6 55.4 76.1 66.7 63.7 51.9 66.4 47.5 Uncorrelated: 19.0 35.5 0.0 17.8 2.9 28.4 21.5 0.0 0.0 Correlation of errors with other derivs: DERIV 1: 0.14 0.36 0.00 0.09 0.17 0.11 0.00 0.35 0.12 DERIV 3: 0.88 0.89 0.91 0.98 0.91 0.84 0.79 0.86 0.94 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 Errors correlated and uncorrelated with others in group: Correlated: 73.3 35.8 58.5 84.5 95.8 73.6 66.2 68.8 70.9 Uncorrelated: 27.6 29.7 29.8 32.2 31.9 23.1 27.9 26.9 22.1 Correlation of errors with other derivs: DERIV 1: 0.27 0.31 0.36 0.37 0.31 0.17 0.25 0.22 0.24 DERIV 3: 0.90 0.88 0.83 0.90 0.92 0.92 0.89 0.91 0.92 DERIVATIVE: 3 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 RMS errors correlated and uncorrelated with others in group: Correlated: 62.7 69.6 55.4 76.1 66.7 63.7 51.9 66.5 47.5 Uncorrelated: 27.8 8.5 30.5 0.0 29.7 29.3 32.1 42.8 20.5 Correlation of errors with other derivs: DERIV 1: 0.13 0.31 0.00 0.09 0.25 0.09 0.00 0.25 0.15 DERIV 2: 0.88 0.89 0.91 0.98 0.91 0.84 0.79 0.86 0.94 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.10 Errors correlated and uncorrelated with others in group: Correlated: 73.3 35.8 58.5 84.5 95.8 73.6 66.2 68.8 70.9 Uncorrelated: 21.7 17.9 27.8 28.0 24.5 20.3 19.8 16.3 20.2 Correlation of errors with other derivs: DERIV 1: 0.25 0.26 0.32 0.35 0.30 0.16 0.22 0.25 0.23 DERIV 2: 0.90 0.88 0.83 0.90 0.92 0.92 0.89 0.91 0.92 PARAMETER SHIFTS FOR DERIV 1 : set 1 with 1 pt atoms, deriv 1 SCALE FACTOR OVERALL B CURRENT VALUES: 1.0000 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 0.4903 0.4391 0.1600 0.3807 18.8234 CURRENT VALUES: 2 Se 0.4168 0.2291 0.4499 0.1651 21.4900 PARAMETER SHIFTS FOR DERIV 2 : Native from dataset # 2 (an MIR set) used as a deriv. SCALE FACTOR OVERALL B CURRENT VALUES: 1.0000 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 0.0100 0.0000 0.0000 0.0000 0.0000 PARAMETER SHIFTS FOR DERIV 3 : set 1 with 1 pt atoms, deriv 1 SCALE FACTOR OVERALL B CURRENT VALUES: 0.9468 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 0.4992 0.3198 0.0000 0.2302 25.3165 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 33.07686 Derivative 1 with 2 sites. Overall scale = 1.000000 and overall b of 0.0000000E+00 0.4390541 0.1600000 0.3806592 0.4903179 18.82336 0.2291234 0.4498835 0.1651258 0.4168475 21.49002 Derivative 3 with 1 sites. Overall scale = 0.9468162 and overall b of 0.0000000E+00 0.3198311 0.0000000E+00 0.2302399 0.4991650 25.31649 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 1 1 0.439 0.160 0.381 1 0.440 0.160 0.380 0.08 2 0.229 0.450 0.165 2 0.230 0.450 0.165 0.07 Derivative 3 1 0.320 0.000 0.230 1 0.320 0.030 0.230 0.84 Comparison of this solution with check solution: Number of sites in this solution matching check= 3 ... and number not matching = 0 by derivative, this is... Deriv nsame ndifferent 1 2 0 2 0 0 3 1 0 All sites in this solution are contained in check soln