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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: 18 Space group name from file name is: p21212 Rescaling standard dataset to put it on approximate absolute scale. NRES = 80; expected = 39200.00 ; observed in lowest resolution shell = 321198.7 ... Scale factor = 0.1220428 -------------------------------------------------- *** 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 6.000 515 514 99.8 2 4.500 682 682 100.0 3 4.200 263 263 100.0 4 3.975 257 257 100.0 5 3.750 305 305 100.0 6 3.600 267 267 100.0 7 3.450 307 307 100.0 8 3.300 354 354 100.0 9 3.150 416 416 100.0 10 3.000 511 511 100.0 total 3877 3876 100.0 Completeness of dataset 2 ( F > 2.000000 * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 6.000 515 513 99.6 2 4.500 682 682 100.0 3 4.200 263 263 100.0 4 3.975 257 257 100.0 5 3.750 305 304 99.7 6 3.600 267 267 100.0 7 3.450 307 307 100.0 8 3.300 354 353 99.7 9 3.150 416 416 100.0 10 3.000 511 511 100.0 total 3877 3873 99.9 Completeness of dataset 3 ( F > 2.000000 * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 6.000 515 515 100.0 2 4.500 682 682 100.0 3 4.200 263 263 100.0 4 3.975 257 255 99.2 5 3.750 305 305 100.0 6 3.600 267 267 100.0 7 3.450 307 306 99.7 8 3.300 354 354 100.0 9 3.150 416 415 99.8 10 3.000 511 507 99.2 total 3877 3869 99.8 ** R-factors for F-bar data dispersive differences ** Dispersive differences lambda 2 - lambda 1 (Delta f-prime = 1.000000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 507 127.465 0.028 1.000 2.42 4.07 0.59 2 4.500 672 108.986 0.027 1.001 2.01 3.21 0.63 3 4.200 261 96.516 0.027 1.000 1.48 2.83 0.52 4 3.975 254 88.763 0.030 1.000 2.07 2.61 0.79 5 3.750 302 83.108 0.029 1.000 1.80 2.45 0.74 6 3.600 264 73.858 0.027 1.000 1.36 2.17 0.63 7 3.450 305 69.579 0.030 1.000 1.63 2.04 0.80 8 3.300 350 67.112 0.029 1.000 1.42 1.93 0.73 9 3.150 410 62.170 0.030 1.001 1.52 1.84 0.83 10 3.000 507 60.430 0.033 1.000 1.85 1.77 1.04 Total: 3832 86.387 0.029 1.000 1.84 2.69 0.73 Recommended resolution cut-off = 3.00 Dispersive differences lambda 3 - lambda 1 (Delta f-prime = 6.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 514 130.889 0.060 1.000 8.72 4.26 2.05 2 4.500 678 110.458 0.058 1.001 7.20 3.27 2.20 3 4.200 263 97.259 0.056 1.001 6.01 2.83 2.12 4 3.975 254 89.277 0.060 1.000 6.05 2.61 2.32 5 3.750 304 83.442 0.062 1.000 5.90 2.43 2.43 6 3.600 266 74.648 0.064 0.999 5.53 2.20 2.52 7 3.450 306 70.124 0.069 0.999 5.55 2.04 2.71 8 3.300 352 67.457 0.065 0.999 4.99 1.95 2.56 9 3.150 414 62.938 0.067 1.000 4.99 1.86 2.68 10 3.000 507 60.673 0.070 0.999 5.03 1.78 2.83 Total: 3858 87.523 0.062 1.000 6.30 2.75 2.43 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 6.000 511 129.510 0.043 0.999 5.67 4.22 1.34 2 4.500 675 109.336 0.042 1.000 4.97 3.26 1.53 3 4.200 262 97.004 0.043 1.001 4.48 2.81 1.59 4 3.975 254 89.282 0.042 1.000 3.78 2.63 1.44 5 3.750 304 83.837 0.046 1.000 4.10 2.45 1.67 6 3.600 263 74.451 0.044 0.999 3.45 2.20 1.57 7 3.450 305 69.758 0.051 0.999 3.86 2.03 1.90 8 3.300 351 67.259 0.048 0.999 3.43 1.96 1.76 9 3.150 414 62.912 0.050 0.999 3.46 1.85 1.87 10 3.000 504 60.419 0.050 1.000 3.30 1.77 1.86 Total: 3843 87.047 0.045 1.000 4.25 2.74 1.65 Recommended resolution cut-off = 3.00 Anomalous differences lambda 1 (f" = 3.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 507 128.084 0.040 1.000 3.75 5.62 0.67 2 4.500 671 109.328 0.043 1.000 4.07 4.50 0.90 3 4.200 257 95.242 0.046 1.000 4.28 3.86 1.11 4 3.975 252 88.207 0.045 1.000 3.50 3.62 0.97 5 3.750 300 82.340 0.051 1.000 4.15 3.34 1.24 6 3.600 262 73.371 0.048 0.999 3.43 3.00 1.14 7 3.450 302 69.115 0.050 1.000 3.34 2.80 1.19 8 3.300 349 67.715 0.049 1.000 3.32 2.73 1.21 9 3.150 405 61.307 0.053 1.001 3.29 2.49 1.32 10 3.000 505 60.529 0.054 1.001 3.32 2.50 1.33 Total: 3810 86.307 0.046 1.000 3.68 3.73 1.09 Recommended resolution cut-off = 3.00 Anomalous differences lambda 2 (f" = 4.500000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 503 124.687 0.053 1.000 6.97 5.31 1.31 2 4.500 666 108.572 0.059 1.000 7.03 4.46 1.57 3 4.200 256 95.904 0.066 1.000 7.10 3.90 1.82 4 3.975 250 88.554 0.062 1.000 5.85 3.63 1.61 5 3.750 298 82.528 0.071 1.000 6.79 3.35 2.03 6 3.600 262 73.455 0.071 1.000 6.17 3.00 2.06 7 3.450 301 69.000 0.074 1.000 6.04 2.80 2.15 8 3.300 345 67.542 0.071 1.001 5.62 2.72 2.06 9 3.150 407 61.927 0.079 1.001 5.69 2.52 2.26 10 3.000 504 60.379 0.074 1.001 5.15 2.48 2.08 Total: 3792 85.776 0.065 1.000 6.31 3.67 1.86 Recommended resolution cut-off = 3.00 Anomalous differences lambda 3 (f" = 3.000000 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 506 127.124 0.042 1.000 4.50 5.48 0.82 2 4.500 668 108.143 0.046 1.000 4.70 4.45 1.06 3 4.200 259 95.535 0.054 1.000 5.39 3.90 1.38 4 3.975 252 88.221 0.051 1.000 4.70 3.63 1.29 5 3.750 302 82.993 0.056 1.000 5.14 3.37 1.53 6 3.600 263 73.650 0.056 1.000 4.50 2.99 1.51 7 3.450 301 69.191 0.053 1.000 3.70 2.82 1.31 8 3.300 348 67.135 0.057 1.000 3.94 2.72 1.45 9 3.150 408 62.047 0.058 1.000 3.97 2.50 1.59 10 3.000 500 59.542 0.057 1.000 3.61 2.45 1.48 Total: 3807 85.960 0.051 1.000 4.40 3.69 1.30 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 0.67 0.60 0.72 4.50 0.67 0.59 0.73 4.20 0.71 0.66 0.81 3.98 0.73 0.65 0.75 3.75 0.75 0.69 0.79 3.60 0.69 0.72 0.74 3.45 0.75 0.72 0.75 3.30 0.81 0.73 0.80 3.15 0.75 0.69 0.79 3.00 0.69 0.61 0.73 ALL 0.71 0.64 0.75 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9782 f-prime = -9.40 f" = 3.17 Form factors at lambda = 0.9779 f-prime = -7.41 f" = 5.13 Form factors at lambda = 0.8856 f-prime = -3.43 f" = 3.55 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 **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 3 (NSET) Cross-vectors tested in HASSP: 20 (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: 10 (NSEEDTEST,DEFAULT=10) Sorted seeds to use 5 (NSEEDSOLVE, DEFAULT=5) Number of final solutions saved: 5 (NTOPSOLVE, DEFAULT=5) Solutions obtained will be compared to input solution (ICHECKSOLVE) Correlated phasing used (CORRELPHASE) Patterson map for derivative 2 will be read directly from: patterson.patt For derivative 2 the heavy atom structure factor components parallel to and perpendicular to the native structure factor will be read from columns 9 and 10 Datafile with 10 columns of data: Title:MADMRG output (cols 1 to 8) and MADBST fh cos,sin theta (c 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 Fnat,sigma taken from columns 1 2 Fder,sig,Delano,sig deriv 2 from cols: 3 4 5 6 Check solution to be compared to all solutions found: Derivative 1: Site X Y Z Derivative 2: Site X Y Z 1 0.440 0.160 0.380 2 0.230 0.450 0.165 Derivative 3: Site X Y Z ********************************************************** 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 0.4349099 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 0.1916740 +/- 0.1049155 For this map the correlation of r.m.s. density in neighboring boxes is 0.4667333 The correlation coefficient is used here in scoring. Skew of the map is: 0.7527540 ****** Analysis of derivative solutions with the difference Patterson ****** and with cross-validation difference Fouriers ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.438 0.160 0.382 80.612 2 0.229 0.451 0.167 80.552 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 -0.319 0.000 10439.7 12996.5 2 2 -0.375 0.500 -0.764 11707.2 12996.5 2 3 0.500 0.181 -0.764 11883.2 12996.5 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.208 0.292 -0.215 11662.7 6493.43 1 2 -0.667 -0.611 -0.215 11140.0 6493.43 1 3 -0.167 0.792 -0.549 11392.1 6493.43 1 4 0.292 -0.111 -0.549 11677.4 6493.43 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.458 -0.903 0.000 11677.5 12977.3 2 2 0.042 0.500 -0.333 11344.2 12977.3 2 3 0.500 -0.403 -0.333 10936.5 12977.3 2 Overall quality of this Patterson soln = 19766.4 Overall quality of the fit to patterson = 3.26333 Avg normalized peak height = 5959.79 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 0.440 0.159 0.380 0.603 26.069 20.25 2 0.230 0.450 0.165 0.549 20.622 19.75 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 4.98 2.23 9.93 2.22 Cross-validation Fourier: 28.2 10.1 33.3 0.506 NatFourier CCx100: 19.2 10.5 46.7 2.62 Mean figure of meritx100: 0.000E+00 9.20 80.4 8.74 Correction for Z-scores: -4.97 Overall Z-score value: 9.11 ****** Overall analysis of phasing for solution 1************ *** Re-estimation of scattering factors by refinement of occupancies using *** dispersive and anomalous differences. Estimation of scattering factors at each wavelength by refinement of occupancies relative to those found from the initial refinement carried out with data from MADMRG. Refining iso occupancies for iso diffs lambda 2 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.249 +/- 0.048 Delta f-prime based on input f-prime values: 1.986 New estimate of delta f-prime: 2.481 +/- 0.095 with sign of: 1. and Z of 39.7 Refining iso occupancies for iso diffs lambda 3 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.051 +/- 0.040 Delta f-prime based on input f-prime values: 5.973 New estimate of delta f-prime: 6.278 +/- 0.236 with sign of: 1. and Z of 55.6 Refining iso occupancies for iso diffs lambda 3 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.045 +/- 0.006 Delta f-prime based on input f-prime values: 3.987 New estimate of delta f-prime: 4.166 +/- 0.026 with sign of: 1. and Z of 51.5 Refining ano occupancies for ano diffs lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.899 +/- 0.024 f" value based on input values: 3.167 New estimate of f": 2.849 +/- 0.075 Refining ano occupancies for ano diffs lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 0.881 +/- 0.034 f" value based on input values: 5.134 New estimate of f": 4.522 +/- 0.174 Refining ano occupancies for ano diffs lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 0.919 +/- 0.039 f" value based on input values: 3.547 New estimate of f": 3.261 +/- 0.137 Fitting f-prime values. Restraints: Lambda Target f-prime final f-prime weight 1 -9.400 -9.811 0.001 2 -7.414 -7.478 0.001 3 -3.427 -3.427 0.001 Delta-fprime targets: Lambda i j target delta-fprime final delta-fprime wgt 2 1 2.481 2.333 39.74 3 1 6.278 6.384 55.62 3 2 4.166 4.051 51.52 Residual for restraints: 0.13144E-01 Residual for targets: 1.4718 Final refined values of f-prime and f" Wavelength ------- f-prime -------- --------f"-------------- last refinement Refined last refinement Refined 1 -9.400 -9.811 3.167 2.849 2 -7.414 -7.478 5.134 4.522 3 -3.427 -3.427 3.547 3.261 *** Done with re-estimation of scattering factors *** HEAVY: Refine heavy atom parameters File title: SOLVE 06-Apr-05 CRYSTALLOGRAPHIC PARAMETERS A = 60.00 B = 60.00 C = 50.00 alpha = 90.00 beta = 90.00 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 MAD phasing will be used with wavelength 2 as the reference wavelength. 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 12 COLUMNS IS: mad_fpfm.scl COLUMN 0 : mad_fpfm.scl Fnat,sig,(F+,sig,F-,sig)n COLUMN 1 : F from I_TO_F set 1 with 2 se atoms, lambda 1 COLUMN 2 : SIGMA of F set 1 with 2 se atoms, lambda 1 COLUMN 3 : F from I_TO_F set 1 with 2 se atoms, lambda 1 COLUMN 4 : SIGMA of F set 1 with 2 se atoms, lambda 1 COLUMN 5 : F from I_TO_F set 2 COLUMN 6 : SIGMA of F set 2 COLUMN 7 : F from I_TO_F set 2 COLUMN 8 : SIGMA of F set 2 COLUMN 9 : F from I_TO_F set 3 COLUMN 10 : SIGMA of F set 3 COLUMN 11 : F from I_TO_F set 3 COLUMN 12 : SIGMA of F set 3 DERIVATIVE INFORMATION FOR 3 COMPOUNDS COMPOUND 1 TEST REFINEMENT LAMBDA 3 (ANO ONLY) COLUMNS FOR F+, SIGMA, F-, SIGMA 1 2 3 4 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND 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 NO PARAMETERS REFINED FOR ATOM LAM1 WITH ZERO OCCUPANCY COMPOUND 2 set 2 COLUMNS FOR F+, SIGMA, F-, SIGMA 5 6 7 8 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 3 set 3 COLUMNS FOR F+, SIGMA, F-, SIGMA 9 10 11 12 THIS DERIVATIVE WILL NOT 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 NO PARAMETERS REFINED FOR ATOM LAM3 WITH ZERO OCCUPANCY 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 = 3877 NUMBER OF F .GT. FMIN = 3877 NUMBER OF F IN RES. LIMITS = 3877 NUMBER OF F .GT. MIN = 3854 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 91 81 83 93 97 101 141 241 478 2467 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 N: 3873 231 344 416 469 538 598 627 650 MEAN FIG MERIT: 0.84 0.79 0.87 0.83 0.84 0.83 0.85 0.85 0.83 RMS ANOMALOUS FH/E [f" PART OF FH / RMS ANO ERROR]: LAMBDA: 1 1.2 0.9 1.3 1.1 1.2 1.3 1.4 1.4 1.2 LAMBDA: 2 1.8 1.6 1.9 1.8 1.8 1.9 1.8 1.9 1.7 LAMBDA: 3 1.3 1.1 1.4 1.3 1.4 1.4 1.4 1.5 1.3 RMS DISPERSIVE FH/E [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]: L1 VS L2: 0.7 0.6 0.7 0.7 0.7 0.8 0.8 0.9 0.8 L1 VS L3: 1.7 1.5 1.8 1.7 1.6 1.7 1.8 1.9 1.8 L2 VS L3: 1.2 1.1 1.2 1.1 1.0 1.2 1.3 1.4 1.2 RMS ANOMALOUS FH [f" PART OF FH] AS % of F: LAMBDA: 1 3.1 2.4 3.2 2.9 2.9 3.3 3.5 3.6 3.6 LAMBDA: 2 5.0 4.0 5.1 4.6 4.6 5.2 5.5 5.6 5.7 LAMBDA: 3 3.6 2.8 3.7 3.3 3.4 3.7 3.9 4.1 4.1 RMS DISPERSIVE FH [Delta-f-prime PART OF FH] AS % of F: L1 VS L2: 2.5 1.9 2.7 2.4 2.4 2.7 2.8 2.9 3.0 L1 VS L3: 6.9 5.3 7.3 6.6 6.5 7.4 7.8 8.0 8.1 L2 VS L3: 4.5 3.6 4.6 4.3 4.1 4.7 4.9 5.1 5.2 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: LAMBDA: 1 2.5 2.5 2.6 2.5 2.5 2.5 2.5 2.5 2.9 LAMBDA: 2 2.8 2.5 2.6 2.6 2.5 2.7 3.0 3.0 3.4 LAMBDA: 3 2.7 2.5 2.7 2.5 2.5 2.6 2.8 2.8 3.1 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: L1 VS L2: 3.5 3.4 3.6 3.5 3.3 3.5 3.5 3.4 3.6 L1 VS L3: 4.0 3.6 4.1 3.8 4.0 4.3 4.4 4.3 4.5 L2 VS L3: 3.8 3.3 3.9 3.8 4.0 3.8 3.9 3.7 4.1 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%): LAMBDA: 1 0.8 0.0 0.7 0.6 0.7 0.9 1.2 1.2 1.2 LAMBDA: 2 1.4 0.0 1.1 1.0 1.2 1.4 1.9 2.0 1.8 LAMBDA: 3 1.0 0.0 0.8 0.7 0.9 1.0 1.4 1.4 1.3 RMS F BY WAVELENGTH: LAMBDA: 1 102.3 187.9 123.7 128.7 117.6 97.2 84.0 76.5 69.5 LAMBDA: 2 100.4 172.7 125.0 124.5 117.9 96.6 83.6 76.7 69.0 LAMBDA: 3 101.6 180.5 123.8 127.6 117.1 98.3 84.5 77.1 69.6 PARAMETER SHIFTS FOR DERIV 2 : set 2 SCALE FACTOR OVERALL B CURRENT VALUES: 1.0000 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 0.6032 0.4396 0.1591 0.3797 26.0691 CURRENT VALUES: 2 Se 0.5493 0.2302 0.4500 0.1646 20.6222 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 9.114912 Derivative 2 with 2 sites. Overall scale = 1.000000 and overall b of 0.0000000E+00 0.4396450 0.1591296 0.3797142 0.6032023 26.06913 0.2302192 0.4500228 0.1646223 0.5493416 20.62219 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 2 1 0.440 0.159 0.380 1 0.440 0.160 0.380 0.06 2 0.230 0.450 0.165 2 0.230 0.450 0.165 0.02 Comparison of this solution with check solution: Number of sites in this solution matching check= 2 ... and number not matching = 0 by derivative, this is... Deriv nsame ndifferent 1 0 0 2 2 0 3 0 0 All sites in this solution are contained in check soln