The date today is 12-apr-01. Your license expires on 15-jul-07. ------------------------ 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 2.00 of 12-Apr-2001 / Size = 6) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" Space group number is: 5 Space group name from file name is: c2 The fft containing the asymmetric unit of the map runs from: 0 to 95 in x, where the cell translation is 96 0 to 17 in y, where the cell translation is 36 0 to 24 in z, where the cell translation is 48 You may wish to include in your "solve.setup" file the following line: FFTGRID 0 95 96 0 17 36 0 24 48 The EZD map file containing the output map runs from: 0 to 95 in x, where the cell translation is 96 0 to 17 in y, where the cell translation is 36 0 to 24 in z, where the cell translation is 48 You may wish to include in your "solve.setup" file the following line: EZDGRID 0 95 0 17 0 24 The patterson containing the asymmetric unit of the map runs from: 0 to 95 in x, where the cell translation is 96 0 to 18 in y, where the cell translation is 36 0 to 24 in z, where the cell translation is 48 You may wish to include in your "solve.setup" file the following line: PATTGRID 0 95 96 0 18 36 0 24 48 Rescaling standard dataset to put it on approximate absolute scale. NRES = 200; expected = 196000.0 ; observed in lowest resolution shell = 435041.7 ... Scale factor = 0.4505316 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 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 2 derivatives written to: mir_fbar.scl Fnative, sigma, and (F+,sigma,F-,sig) for 2 derivatives written to: mir_fpfm.scl ** Completeness of native data (F > 2.000000 * sigma) Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 -------------------------------------------------- *** Analysis of this scaled deriv data set *** ** Completeness of Fbar data for each derivative: ** Derivative 1 set 1 with 1 hg atoms, derivative 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 Derivative 2 deriv 2 set 1, Iodine Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 ** R-factors for F-bar data isomorphous differences ** isomorphous differences derivs 1 - native Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 238 318.114 83.265 0.262 0.998 0.910 1.090 2 4.500 316 282.778 68.871 0.244 0.992 0.908 1.062 3 4.200 120 271.867 64.904 0.239 0.994 0.923 1.065 4 3.975 120 242.402 65.581 0.271 1.001 0.939 1.070 5 3.750 155 237.788 62.577 0.263 0.998 0.929 1.075 6 3.600 112 211.445 55.033 0.260 1.003 0.939 1.077 7 3.450 143 173.644 55.346 0.319 1.002 0.920 1.082 8 3.300 171 181.577 47.220 0.260 1.002 0.903 1.111 9 3.150 190 173.254 45.201 0.261 1.002 0.870 1.095 10 3.000 254 160.215 44.898 0.280 0.999 0.916 1.089 Total: 1819 229.144 59.969 0.262 0.998 isomorphous differences derivs 2 - native Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 239 319.142 65.771 0.206 0.996 0.948 1.050 2 4.500 317 283.726 50.020 0.176 0.996 0.928 1.073 3 4.200 120 271.867 47.205 0.174 1.000 0.942 1.053 4 3.975 120 242.402 45.093 0.186 1.001 0.937 1.059 5 3.750 155 237.788 45.450 0.191 1.002 0.945 1.082 6 3.600 112 211.445 43.250 0.205 0.996 0.941 1.052 7 3.450 143 173.644 36.613 0.211 1.001 0.928 1.055 8 3.300 172 181.476 36.341 0.200 0.998 0.938 1.058 9 3.150 190 173.254 34.899 0.201 0.994 0.928 1.050 10 3.000 254 160.215 33.098 0.207 0.999 0.932 1.084 Total: 1822 229.487 44.492 0.194 0.998 ** R-factors for anomalous differences ** anomalous differences deriv 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 232 298.814 23.776 0.080 1.001 0.969 1.040 2 4.500 310 279.553 23.713 0.085 0.999 0.966 1.030 3 4.200 119 272.645 22.293 0.082 1.000 0.961 1.028 4 3.975 116 228.178 16.632 0.073 1.001 0.976 1.032 5 3.750 152 236.746 18.356 0.078 1.000 0.968 1.030 6 3.600 109 201.661 15.250 0.076 1.002 0.975 1.026 7 3.450 139 178.770 14.973 0.084 1.000 0.969 1.023 8 3.300 165 169.965 13.139 0.077 1.000 0.965 1.028 9 3.150 185 166.544 14.208 0.085 1.000 0.974 1.027 10 3.000 248 154.688 11.888 0.077 1.000 0.965 1.028 Total: 1775 222.497 17.875 0.080 1.000 anomalous differences deriv 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 231 306.089 24.258 0.079 1.005 0.969 1.038 2 4.500 308 278.110 20.674 0.074 1.003 0.967 1.028 3 4.200 116 260.481 16.730 0.064 1.000 0.965 1.036 4 3.975 118 231.723 16.869 0.073 1.000 0.975 1.025 5 3.750 151 230.608 17.060 0.074 0.999 0.966 1.024 6 3.600 111 210.325 17.846 0.085 0.998 0.969 1.028 7 3.450 142 180.208 14.069 0.078 1.000 0.962 1.025 8 3.300 168 175.166 13.326 0.076 1.002 0.967 1.034 9 3.150 186 167.978 12.133 0.072 1.002 0.977 1.034 10 3.000 250 157.342 13.257 0.084 1.002 0.966 1.034 Total: 1781 223.295 16.994 0.076 1.002 Script file suitable for running SOLVE written to: solve_mir.script ----------NEW DATASET BEGINS HERE--------------- Rescaling standard dataset to put it on approximate absolute scale. NRES = 200; expected = 196000.0 ; observed in lowest resolution shell = 435041.7 ... Scale factor = 0.4505316 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 SCALE_MIR for dataset 2 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_2 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 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 -------------------------------------------------- *** Analysis of this scaled deriv data set *** ** Completeness of Fbar data for each derivative: ** Derivative 1 set 2 with 1 hg atoms, derivative 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 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 3.000 254 254 100.0 total 1822 1822 100.0 ** R-factors for F-bar data isomorphous differences ** isomorphous differences derivs 1 - native Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 239 319.142 81.740 0.256 0.994 0.884 1.077 2 4.500 317 283.726 63.532 0.224 0.993 0.920 1.068 3 4.200 120 271.867 53.028 0.195 1.002 0.934 1.079 4 3.975 120 242.402 57.968 0.239 1.002 0.926 1.056 5 3.750 155 237.788 56.761 0.239 1.005 0.947 1.086 6 3.600 112 211.445 45.036 0.213 0.999 0.927 1.066 7 3.450 143 173.644 45.326 0.261 1.002 0.932 1.076 8 3.300 171 180.718 43.954 0.243 0.997 0.926 1.095 9 3.150 190 173.254 37.789 0.218 0.997 0.908 1.105 10 3.000 254 160.215 39.417 0.246 0.996 0.925 1.087 Total: 1821 229.442 53.831 0.235 0.998 ** R-factors for anomalous differences ** anomalous differences deriv 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 229 300.500 23.995 0.080 1.001 0.973 1.036 2 4.500 308 278.098 23.267 0.084 1.004 0.965 1.041 3 4.200 117 264.554 22.074 0.083 1.001 0.972 1.033 4 3.975 115 225.133 15.991 0.071 1.002 0.969 1.028 5 3.750 151 227.941 18.258 0.080 1.000 0.969 1.028 6 3.600 110 206.165 16.161 0.078 1.000 0.968 1.034 7 3.450 139 173.089 14.280 0.083 0.999 0.954 1.030 8 3.300 169 181.771 14.677 0.081 0.999 0.954 1.039 9 3.150 187 163.566 14.252 0.087 0.999 0.970 1.035 10 3.000 247 158.083 12.077 0.076 0.998 0.968 1.028 Total: 1772 221.682 17.907 0.081 1.000 Script file suitable for running SOLVE written to: solve_mir.script ------------------------------------------------ Combining a total of 2 MIR and 0 MAD datasets to form a composite dataset ----------NEW DATASET BEGINS HERE--------------- **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 4 (NSET) Cross-vectors tested in HASSP: 5 (ICRMAX, DEFAULT=20) HASSP solutions saved per deriv: 30 (NTOPHASSP, DEFAULT=30) Fourier peaks saved per map: 30 (NTOPFOUR, DEFAULT=10) Sites per derivative: 5 (NSOLSITE, DEFAULT=20) Derivative solutions per seed: 5 (NTOPDERIV, DEFAULT=5) Seeds per derivative tested: 2 (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 5 2 5 3 -1 4 5 Solutions obtained will be compared to input solution (ICHECKSOLVE) Correlated phasing used (CORRELPHASE) Standard difference fouriers will be calculated for derivative 1 Standard difference fouriers will be calculated for derivative 2 Standard difference fouriers will be calculated for derivative 3 Standard difference fouriers will be calculated for derivative 4 For derivative 4 the corresponding native data will be read from columns 11 and 12 For derivative 4 the corresponding native dataset is "derivative" 3 Datafile with 16 columns of data: Title:mir_fbar.scl (cols 1 to 10) and mir_fbar.scl_2 Data: Native F data Data: Native sigma of F data Data: Fbar set 1 with 1 hg atoms, derivative 1 Data: Sig of Fbar set 1 with 1 hg atoms, derivative 1 Data: Del Ano (F+ - F-) set 1 with 1 hg atoms, derivative 1 Data: sig of Del Ano set 1 with 1 hg atoms, derivative 1 Data: Fbar deriv 2 set 1, Iodine Data: Sig of Fbar deriv 2 set 1, Iodine Data: Del Ano (F+ - F-) deriv 2 set 1, Iodine Data: sig of Del Ano deriv 2 set 1, Iodine Data: Native F data Data: Native sigma of F data Data: Fbar set 2 with 1 hg atoms, derivative 1 Data: Sig of Fbar set 2 with 1 hg atoms, derivative 1 Data: Del Ano (F+ - F-) set 2 with 1 hg atoms, derivative 1 Data: sig of Del Ano set 2 with 1 hg atoms, derivative 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: 7 8 9 10 Fder,sig,Delano,sig deriv 3 from cols: 11 12 0 0 Fder,sig,Delano,sig deriv 4 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 Derivative 2: Site X Y Z 1 0.230 0.450 0.165 Derivative 3: Site X Y Z Derivative 4: Site X Y Z 1 0.712 0.315 0.315 ********************************************************** 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 0.3500870 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 0.2643701 +/- 5.2384544E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.3835487 The correlation coefficient is used here in scoring. ****** 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 99.553 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 -0.875 0.000 -0.771 19821.7 19821.7 2 Overall quality of this Patterson soln = 7008.02 Overall quality of the fit to patterson = 0.138107E-05 Avg normalized peak height = 4955.42 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 0.160 0.380 0.652 20.919 31.16 ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.229 0.444 0.167 102.529 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 -0.458 0.000 -0.333 21024.2 21024.2 2 Overall quality of this Patterson soln = 7433.19 Overall quality of the fit to patterson = 0.207160E-04 Avg normalized peak height = 5256.06 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 0.230 0.451 0.165 0.662 20.965 34.68 ----------------------------------------------- Derivative # 3 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 # 4 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.714 0.319 0.312 103.834 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 -1.427 0.000 -0.625 21562.8 21562.8 2 Overall quality of this Patterson soln = 7623.61 Overall quality of the fit to patterson = 0.000000E+00 Avg normalized peak height = 5390.71 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 0.712 0.313 0.315 0.596 23.603 32.41 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 5.20 0.500 11.8 13.2 Cross-validation Fourier: 0.000E+00 0.500 74.4 149. NatFourier CCx100: 26.4 5.24 38.4 2.28 Mean figure of meritx100: 0.000E+00 5.00 91.4 18.3 Correction for Z-scores: -70.3 Overall Z-score value: 112. ****** Overall analysis of phasing for solution 1************ HEAVY: Refine heavy atom parameters File title: 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 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 4 COMPOUNDS COMPOUND 1 set 1 with 1 hg atoms, derivative 1 COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 3 4 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 : 0.932*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 2 deriv 2 set 1, Iodine COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 7 8 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 : 0.968*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 3 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 4 set 2 with 1 hg atoms, derivative 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 : 0.957*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 = 1822 NUMBER OF F IN RES. LIMITS = 1822 NUMBER OF F .GT. MIN = 1822 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 8 12 12 10 27 32 29 79 208 1405 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 N: 1822 106 152 202 220 247 278 298 319 MEAN FIG MERIT: 0.91 0.93 0.91 0.92 0.91 0.93 0.91 0.90 0.92 COMPOUND 1 set 1 with 1 hg atoms, derivative 1 DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 CENTRIC REFLNS: 263. 33. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 99.7 133.3 114.3 113.8 89.5 99.8 85.0 68.4 71.2 RMS RESIDUAL: 30.3 45.2 33.5 32.1 25.3 35.2 17.2 23.6 17.5 RMS(FH)/RMS(E): 3.29 2.95 3.41 3.54 3.54 2.84 4.93 2.90 4.08 CENTRIC R FACT: 0.31 0.33 0.37 0.19 0.41 0.32 0.25 0.32 0.32 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 290.8 495.2 334.4 356.2 342.9 293.3 240.5 223.2 199.6 RMS SIGMA FPH: 14.6 25.4 16.7 17.6 17.2 14.7 12.0 11.2 9.9 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.8 14.9 13.2 RMS HA F: 91.9 130.0 113.1 113.0 97.7 90.4 85.5 76.7 69.0 RMS RESIDUAL: 28.1 61.6 31.4 32.3 29.5 25.1 25.1 21.2 17.6 RMS(FH)/RMS(E): 3.27 2.11 3.60 3.50 3.31 3.61 3.41 3.63 3.91 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 14.7 22.9 14.3 0.0 25.1 0.0 16.4 11.7 RMS FPH : 495.2 334.4 356.2 342.9 293.3 240.5 223.2 199.6 RMS FH : 130.0 113.1 113.0 97.7 90.4 85.5 76.7 69.0 RMS SIGMA: 41.1 27.5 29.2 28.6 24.4 19.9 18.7 16.5 COMPOUND 2 deriv 2 set 1, Iodine DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 CENTRIC REFLNS: 263. 33. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 69.3 92.3 83.0 76.3 69.8 60.8 60.7 49.4 47.1 RMS RESIDUAL: 24.0 37.7 32.2 25.1 24.7 19.5 15.2 9.2 12.6 RMS(FH)/RMS(E): 2.89 2.45 2.58 3.04 2.82 3.12 4.00 5.35 3.74 CENTRIC R FACT: 0.28 0.36 0.31 0.28 0.31 0.23 0.27 0.17 0.20 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 280.1 470.8 319.4 341.9 333.4 282.4 233.2 215.0 194.0 RMS SIGMA FPH: 14.0 24.0 15.8 17.0 16.8 14.0 11.6 10.7 9.7 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.8 14.9 13.2 RMS HA F: 63.6 92.2 82.9 75.2 68.1 63.1 56.3 53.9 47.4 RMS RESIDUAL: 24.5 41.3 29.9 30.3 27.0 23.3 20.0 20.6 17.3 RMS(FH)/RMS(E): 2.60 2.23 2.77 2.48 2.52 2.71 2.82 2.62 2.74 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 0.0 21.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS FPH : 470.8 319.4 341.9 333.4 282.4 233.2 215.0 194.0 RMS FH : 92.2 82.9 75.2 68.1 63.1 56.3 53.9 47.4 RMS SIGMA: 40.2 27.0 28.8 28.4 24.0 19.6 18.4 16.4 COMPOUND 3 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 3.09 CENTRIC REFLNS: 263. 33. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS RESIDUAL: 0.0 0.1 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS(FH)/RMS(E): 0.85 0.43 5.43 0.94 0.00 1.01 0.99 0.85 0.90 CENTRIC R FACT: 10.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 271.2 454.3 308.7 327.6 324.2 278.2 222.1 212.5 185.8 RMS SIGMA FPH: 19.2 32.3 21.8 23.3 22.9 19.5 15.8 14.9 13.2 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.8 14.9 13.2 RMS HA F: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS RESIDUAL: 0.0 0.0 0.0 0.0 0.1 0.0 0.0 0.0 0.0 RMS(FH)/RMS(E): 1.32 0.00 0.00 0.00 0.65 0.88 2.50 1.35 0.00 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 0.0 0.0 0.0 RMS FPH : 454.3 308.7 327.6 324.2 278.2 222.1 212.5 185.8 RMS FH : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS SIGMA: 45.6 30.9 33.0 32.3 27.6 22.4 21.1 18.7 COMPOUND 4 set 2 with 1 hg atoms, derivative 1 DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 CENTRIC REFLNS: 263. 33. 36. 31. 31. 36. 34. 33. 29. RMS HA F: 86.2 113.5 105.2 94.1 85.0 78.6 73.4 59.2 62.1 RMS RESIDUAL: 30.3 35.3 40.3 28.4 31.3 42.1 12.5 18.0 14.5 RMS(FH)/RMS(E): 2.85 3.21 2.61 3.31 2.72 1.87 5.89 3.29 4.28 CENTRIC R FACT: 0.30 0.30 0.37 0.23 0.36 0.34 0.21 0.27 0.27 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 283.7 481.8 331.1 344.6 328.0 285.7 239.0 221.0 195.6 RMS SIGMA FPH: 14.2 24.4 16.5 17.1 16.4 14.3 11.9 11.0 9.7 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.8 14.9 13.2 RMS HA F: 78.5 114.1 104.3 93.5 84.2 79.1 68.7 65.4 57.6 RMS RESIDUAL: 27.6 56.4 30.3 30.6 33.1 24.5 24.4 21.3 17.4 RMS(FH)/RMS(E): 2.85 2.02 3.44 3.06 2.54 3.23 2.81 3.07 3.31 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 0.0 31.7 0.0 16.3 34.6 0.0 6.7 6.1 RMS FPH : 481.8 331.1 344.6 328.0 285.7 239.0 221.0 195.6 RMS FH : 114.1 104.3 93.5 84.2 79.1 68.7 65.4 57.6 RMS SIGMA: 40.5 27.4 28.9 28.2 24.2 19.8 18.6 16.4 Analysis of correlated modeling and non-isomorphism errors obtained using phased residuals. The derivatives were grouped into 3 sets where the members of a set had some mutual correlation. Set 1 contains derivatives 1 4 Set 2 contains derivatives 2 Set 3 contains derivatives 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 3.09 RMS errors correlated and uncorrelated with others in group: Correlated: 17.0 11.1 27.2 15.1 8.3 29.0 0.0 11.0 7.5 Uncorrelated: 6.3 9.8 0.0 0.0 0.0 0.0 0.0 12.1 9.1 Correlation of errors with other derivs: DERIV 2: 0.47 0.53 0.69 0.35 0.51 0.35 0.44 0.19 0.40 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.71 0.63 0.83 0.79 0.63 0.83 0.24 0.71 0.67 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 Errors correlated and uncorrelated with others in group: Correlated: 17.5 53.9 15.0 12.0 17.3 9.2 19.0 12.3 6.9 Uncorrelated: 10.4 35.2 13.5 13.2 0.0 0.0 8.7 4.6 2.7 Correlation of errors with other derivs: DERIV 2: 0.32 0.45 0.21 0.31 0.29 0.29 0.38 0.34 0.22 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.69 0.72 0.64 0.64 0.70 0.71 0.72 0.68 0.67 DERIVATIVE: 2 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 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: 7.8 0.0 21.0 0.0 0.0 0.0 0.0 0.0 0.0 Correlation of errors with other derivs: DERIV 1: 0.47 0.53 0.69 0.35 0.51 0.35 0.44 0.19 0.40 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.47 0.48 0.80 0.34 0.39 0.38 0.11 0.27 0.62 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 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: 9.1 11.5 17.5 12.0 0.0 0.0 3.3 12.6 7.0 Correlation of errors with other derivs: DERIV 1: 0.32 0.45 0.21 0.31 0.29 0.29 0.38 0.34 0.22 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.31 0.41 0.16 0.31 0.31 0.30 0.37 0.35 0.18 DERIVATIVE: 3 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 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: 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 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 2: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 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 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 2: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIVATIVE: 4 CENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 RMS errors correlated and uncorrelated with others in group: Correlated: 17.0 11.1 27.2 15.1 8.3 29.0 0.0 11.0 7.5 Uncorrelated: 10.4 0.0 16.3 0.0 14.1 18.9 0.0 0.0 0.0 Correlation of errors with other derivs: DERIV 1: 0.71 0.63 0.83 0.79 0.63 0.83 0.24 0.71 0.67 DERIV 2: 0.47 0.48 0.80 0.34 0.39 0.38 0.11 0.27 0.62 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ACENTRIC REFLECTIONS: DMIN: ALL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 Errors correlated and uncorrelated with others in group: Correlated: 17.5 53.9 15.0 12.0 17.3 9.2 19.0 12.3 6.9 Uncorrelated: 7.6 11.4 8.1 3.2 16.4 0.0 4.9 7.1 2.1 Correlation of errors with other derivs: DERIV 1: 0.69 0.72 0.64 0.64 0.70 0.71 0.72 0.68 0.67 DERIV 2: 0.31 0.41 0.16 0.31 0.31 0.30 0.37 0.35 0.18 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 PARAMETER SHIFTS FOR DERIV 1 : set 1 with 1 hg atoms, derivative 1 SCALE FACTOR OVERALL B CURRENT VALUES: 0.9317 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Hg 0.6517 0.4399 0.1600 0.3804 20.9191 PARAMETER SHIFTS FOR DERIV 2 : deriv 2 set 1, Iodine SCALE FACTOR OVERALL B CURRENT VALUES: 0.9683 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 I 0.6623 0.2303 0.4507 0.1652 20.9652 PARAMETER SHIFTS FOR DERIV 3 : 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 NATV 0.0100 0.0000 0.0000 0.0000 0.0000 PARAMETER SHIFTS FOR DERIV 4 : set 2 with 1 hg atoms, derivative 1 SCALE FACTOR OVERALL B CURRENT VALUES: 0.9573 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Pt 0.5964 0.7121 0.3130 0.3148 23.6031 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 112.3231 Derivative 1 with 1 sites. Overall scale = 0.9316980 and overall b of 0.0000000E+00 0.4398851 0.1600000 0.3804176 0.6517091 20.91910 Derivative 2 with 1 sites. Overall scale = 0.9682847 and overall b of 0.0000000E+00 0.2302842 0.4507252 0.1652128 0.6622679 20.96518 Derivative 4 with 1 sites. Overall scale = 0.9573178 and overall b of 0.0000000E+00 0.7121192 0.3129940 0.3148299 0.5963813 23.60314 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 1 1 0.440 0.160 0.380 1 0.440 0.160 0.380 0.02 Derivative 2 1 0.230 0.451 0.165 1 0.230 0.450 0.165 0.03 Derivative 4 1 0.712 0.313 0.315 1 0.712 0.315 0.315 0.06 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 1 0 2 1 0 3 0 0 4 1 0 All sites in this solution are contained in check soln