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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: 5 Space group name from file name is: c2 Rescaling standard dataset to put it on approximate absolute scale. NRES = 200; expected = 196000.0 ; observed in lowest resolution shell = 434796.6 ... Scale factor = 0.4507855 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 R scale SIGNAL NOISE S/N 1 6.000 238 318.119 0.262 0.998 97.76 33.49 2.92 2 4.500 316 282.789 0.244 0.992 79.73 28.13 2.83 3 4.200 120 271.873 0.239 0.994 73.24 26.94 2.72 4 3.975 120 242.412 0.271 1.001 75.33 24.10 3.13 5 3.750 155 237.813 0.263 0.998 73.20 23.66 3.09 6 3.600 112 211.470 0.260 1.003 65.30 20.61 3.17 7 3.450 143 173.661 0.319 1.002 64.80 17.56 3.69 8 3.300 171 181.597 0.260 1.002 57.22 18.26 3.13 9 3.150 190 173.271 0.261 1.002 53.18 16.94 3.14 10 3.000 254 160.220 0.280 0.999 52.78 16.00 3.30 Total: 1819 229.157 0.262 0.998 71.59 23.78 3.09 Recommended resolution cut-off = 3.00 isomorphous differences derivs 2 - native Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 239 319.147 0.206 0.996 73.61 33.36 2.21 2 4.500 317 283.738 0.176 0.996 54.95 28.23 1.95 3 4.200 120 271.873 0.174 1.000 49.26 26.92 1.83 4 3.975 120 242.412 0.186 1.001 50.14 24.03 2.09 5 3.750 155 237.813 0.191 1.003 48.32 23.73 2.04 6 3.600 112 211.470 0.205 0.997 49.37 20.72 2.38 7 3.450 143 173.661 0.211 1.001 42.17 17.46 2.42 8 3.300 172 181.495 0.200 0.999 41.53 18.23 2.28 9 3.150 190 173.271 0.201 0.995 38.06 16.95 2.25 10 3.000 254 160.220 0.207 1.000 37.10 16.13 2.30 Total: 1822 229.500 0.194 0.998 50.55 23.79 2.17 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 6.000 232 298.842 0.080 1.000 0.00 33.81 0.00 2 4.500 310 279.582 0.085 0.999 16.55 28.86 0.57 3 4.200 119 272.658 0.082 1.001 10.80 28.47 0.38 4 3.975 116 228.191 0.073 1.002 0.00 24.63 0.00 5 3.750 152 236.769 0.078 1.000 5.51 25.00 0.22 6 3.600 109 201.679 0.076 1.002 0.00 21.20 0.00 7 3.450 139 178.782 0.084 1.000 8.48 18.74 0.45 8 3.300 165 169.962 0.077 1.000 0.00 18.45 0.00 9 3.150 185 166.515 0.085 1.000 8.75 17.35 0.50 10 3.000 248 154.622 0.077 1.000 0.00 16.23 0.00 Total: 1775 222.499 0.080 1.000 7.71 24.44 0.23 Recommended resolution cut-off = 3.98 anomalous differences deriv 2 Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 231 306.066 0.079 1.005 0.00 36.56 0.00 2 4.500 308 278.099 0.074 1.003 0.00 31.41 0.00 3 4.200 116 260.479 0.064 1.000 0.00 29.35 0.00 4 3.975 118 231.729 0.073 1.000 0.00 27.04 0.00 5 3.750 151 230.631 0.074 0.999 0.00 26.36 0.00 6 3.600 111 210.349 0.085 0.998 0.00 23.58 0.00 7 3.450 142 180.231 0.078 1.000 0.00 19.92 0.00 8 3.300 168 175.206 0.076 1.002 0.00 20.03 0.00 9 3.150 186 168.052 0.072 1.002 0.00 18.82 0.00 10 3.000 250 157.443 0.084 1.003 0.00 18.07 0.00 Total: 1781 223.321 0.076 1.002 0.00 26.35 0.00 Recommended resolution cut-off = 3.00 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 = 434796.6 ... Scale factor = 0.4507855 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 6.000 239 238 99.6 2 4.500 317 317 100.0 3 4.200 120 119 99.2 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 1820 99.9 ** 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 6.000 238 316.542 0.263 0.993 94.68 33.05 2.86 2 4.500 317 283.738 0.224 0.998 73.15 28.32 2.58 3 4.200 119 269.863 0.196 0.997 60.05 26.86 2.24 4 3.975 120 242.412 0.236 0.999 66.07 24.24 2.73 5 3.750 155 237.813 0.229 0.999 63.89 23.66 2.70 6 3.600 112 211.470 0.252 1.003 61.37 20.73 2.96 7 3.450 143 173.661 0.265 1.007 53.15 17.57 3.02 8 3.300 172 181.495 0.273 1.008 58.35 18.11 3.22 9 3.150 190 173.271 0.250 1.007 50.26 16.76 3.00 10 3.000 254 160.220 0.229 1.010 42.01 16.02 2.62 Total: 1820 228.955 0.240 1.002 65.28 23.73 2.78 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 6.000 230 298.218 0.080 0.999 1.66 33.45 0.05 2 4.500 307 275.956 0.082 1.001 12.69 28.26 0.45 3 4.200 117 265.947 0.082 1.001 11.68 27.70 0.42 4 3.975 116 236.494 0.073 1.002 0.00 24.92 0.00 5 3.750 151 229.215 0.079 1.001 7.52 24.33 0.31 6 3.600 109 209.158 0.075 1.002 2.11 21.43 0.10 7 3.450 139 177.057 0.082 1.001 6.88 18.12 0.38 8 3.300 169 174.454 0.084 1.000 7.03 18.21 0.39 9 3.150 188 162.691 0.088 1.001 9.78 16.92 0.58 10 3.000 246 154.940 0.076 1.000 0.00 15.96 0.00 Total: 1772 221.254 0.080 1.001 7.47 24.02 0.27 Recommended resolution cut-off = 3.00 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 0.217 ********************************************************** 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 0.3435877 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 0.2706311 +/- 4.8051257E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.3589191 The correlation coefficient is used here in scoring. Skew of the map is: 0.7876190 ****** 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 99.551 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 19820.8 19820.8 2 Overall quality of this Patterson soln = 7007.73 Overall quality of the fit to patterson = 0.138107E-05 Avg normalized peak height = 4955.21 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 20.946 30.70 ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.229 0.444 0.167 102.535 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 21027.1 21027.1 2 Overall quality of this Patterson soln = 7434.20 Overall quality of the fit to patterson = 0.234782E-04 Avg normalized peak height = 5256.77 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 0.670 21.331 34.79 ----------------------------------------------- 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 0.219 106.411 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 -0.438 22646.4 22646.4 2 Overall quality of this Patterson soln = 8006.72 Overall quality of the fit to patterson = 0.290024E-04 Avg normalized peak height = 5661.61 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 0.314 0.217 0.646 23.616 31.07 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 5.29 0.500 12.0 13.5 Cross-validation Fourier: 0.000E+00 0.500 73.2 146. NatFourier CCx100: 27.1 4.81 35.9 1.84 Mean figure of meritx100: 0.000E+00 5.00 91.7 18.3 Correction for Z-scores: -68.9 Overall Z-score value: 111. ****** 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 : mir_fbar.scl (cols 1 to 10) and mir_fbar.scl_2 ,cols 1 to COLUMN 1 : Native F data COLUMN 2 : Native sigma of F data COLUMN 3 : Fbar set 1 with 1 hg atoms, derivative 1 COLUMN 4 : Sig of Fbar set 1 with 1 hg atoms, derivative 1 COLUMN 5 : Del Ano (F+ - F-) set 1 with 1 hg atoms, derivative 1 COLUMN 6 : sig of Del Ano set 1 with 1 hg atoms, derivative 1 COLUMN 7 : Fbar deriv 2 set 1, Iodine COLUMN 8 : Sig of Fbar deriv 2 set 1, Iodine COLUMN 9 : Del Ano (F+ - F-) deriv 2 set 1, Iodine COLUMN 10 : sig of Del Ano deriv 2 set 1, Iodine COLUMN 11 : Native F data COLUMN 12 : Native sigma of F data COLUMN 13 : Fbar set 2 with 1 hg atoms, derivative 1 COLUMN 14 : Sig of Fbar set 2 with 1 hg atoms, derivative 1 COLUMN 15 : Del Ano (F+ - F-) set 2 with 1 hg atoms, derivative 1 COLUMN 16 : sig of Del Ano set 2 with 1 hg atoms, derivative 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 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 : 0.939*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 4 6 11 8 29 36 38 82 201 1407 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: 0.92 0.92 0.90 0.92 0.90 0.93 0.91 0.92 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: 99.7 133.4 114.4 113.8 89.5 99.8 85.0 68.5 71.2 RMS RESIDUAL: 30.6 45.3 33.2 32.2 25.2 37.2 17.2 23.6 17.5 RMS(FH)/RMS(E): 3.26 2.95 3.45 3.54 3.55 2.69 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: 290.8 495.3 334.4 356.2 342.9 293.3 240.5 223.2 199.6 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 15.9 14.9 13.2 RMS HA F: 91.9 130.0 113.2 113.0 97.8 90.4 85.5 76.7 69.0 RMS RESIDUAL: 28.3 61.2 33.0 33.4 28.8 24.5 26.2 20.5 18.3 RMS(FH)/RMS(E): 3.24 2.12 3.43 3.38 3.39 3.69 3.26 3.74 3.77 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 14.9 22.3 14.4 0.0 27.9 0.0 16.4 11.7 RMS FPH : 495.3 334.4 356.2 342.9 293.3 240.5 223.2 199.6 RMS FH : 130.0 113.2 113.0 97.8 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: 69.8 93.3 83.8 76.9 70.3 61.1 60.9 49.6 47.2 RMS RESIDUAL: 24.0 37.7 32.4 25.2 24.6 19.5 15.2 9.2 12.6 RMS(FH)/RMS(E): 2.91 2.48 2.59 3.06 2.85 3.13 4.01 5.40 3.75 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: 280.3 471.2 319.6 342.2 333.7 282.7 233.4 215.2 194.1 RMS SIGMA FPH: 14.0 24.1 15.8 17.0 16.9 14.0 11.6 10.7 9.7 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.9 14.9 13.2 RMS HA F: 64.0 93.1 83.7 75.8 68.5 63.5 56.6 54.1 47.5 RMS RESIDUAL: 24.5 42.3 30.2 29.6 27.6 24.2 19.5 20.1 17.2 RMS(FH)/RMS(E): 2.61 2.20 2.77 2.56 2.49 2.63 2.90 2.69 2.75 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 0.0 21.2 0.0 0.0 0.0 0.0 0.0 0.0 RMS FPH : 471.2 319.6 342.2 333.7 282.7 233.4 215.2 194.1 RMS FH : 93.1 83.7 75.8 68.5 63.5 56.6 54.1 47.5 RMS SIGMA: 40.2 27.0 28.8 28.4 24.0 19.7 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 0.1 0.0 0.0 0.1 0.1 RMS(FH)/RMS(E): 0.82 0.69 0.89 0.00 0.54 0.00 0.86 0.68 0.76 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: 271.2 454.3 308.7 327.7 324.2 278.2 222.2 212.5 185.8 RMS SIGMA FPH: 19.2 32.3 21.8 23.3 22.9 19.5 15.9 14.9 13.2 RMS SIGMA FP: 19.2 32.3 21.8 23.3 22.9 19.5 15.9 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: 0.1 0.1 0.1 0.1 0.1 0.1 0.0 0.0 0.0 RMS(FH)/RMS(E): 0.62 0.45 0.60 0.62 0.39 0.53 0.97 1.03 0.92 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 : 454.3 308.7 327.7 324.2 278.2 222.2 212.5 185.8 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: 93.2 124.7 111.2 103.8 90.5 86.8 72.1 75.6 59.8 RMS RESIDUAL: 30.6 52.5 36.6 35.8 22.6 30.7 12.4 16.1 10.9 RMS(FH)/RMS(E): 3.05 2.37 3.04 2.90 4.01 2.83 5.80 4.68 5.46 CENTRIC R FACT: 0.29 0.36 0.31 0.26 0.31 0.28 0.25 0.19 0.34 ACENTRIC REFLN: 1557. 72. 116. 171. 188. 211. 244. 265. 290. RMS DERIV FPH: 287.6 480.7 328.9 351.3 337.0 297.7 242.4 217.9 199.2 RMS SIGMA FPH: 14.4 24.0 16.4 17.6 16.8 14.9 12.1 10.9 9.9 RMS SIGMA FP: 19.1 31.4 21.8 23.3 22.8 19.5 15.9 14.9 13.2 RMS HA F: 85.0 122.1 111.8 101.0 93.2 83.9 76.3 69.8 62.9 RMS RESIDUAL: 28.1 58.7 31.5 35.3 30.7 25.1 24.7 19.8 17.8 RMS(FH)/RMS(E): 3.02 2.08 3.55 2.86 3.04 3.35 3.09 3.53 3.53 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 31.5 27.5 18.1 0.0 18.5 0.0 0.0 0.0 RMS FPH : 480.7 328.9 351.3 337.0 297.7 242.4 217.9 199.2 RMS FH : 122.1 111.8 101.0 93.2 83.9 76.3 69.8 62.9 RMS SIGMA: 39.5 27.3 29.2 28.4 24.6 19.9 18.5 16.5 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: 16.4 25.2 25.7 19.8 0.0 15.8 0.0 11.9 2.9 Uncorrelated: 10.1 0.0 0.0 0.0 0.0 22.9 0.0 11.2 11.4 Correlation of errors with other derivs: DERIV 2: 0.48 0.53 0.70 0.35 0.50 0.38 0.45 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: 0.70 0.72 0.86 0.80 0.63 0.56 0.39 0.81 0.55 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: 17.9 53.4 22.0 20.5 12.7 4.8 19.2 7.1 8.8 Uncorrelated: 10.7 34.5 10.9 6.9 0.0 0.0 13.5 8.1 5.0 Correlation of errors with other derivs: DERIV 2: 0.34 0.49 0.30 0.27 0.32 0.32 0.39 0.36 0.25 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.68 0.69 0.71 0.65 0.70 0.66 0.69 0.63 0.68 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: 7.9 0.0 21.2 0.0 0.0 0.0 0.0 0.0 0.0 Correlation of errors with other derivs: DERIV 1: 0.48 0.53 0.70 0.35 0.50 0.38 0.45 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: 0.44 0.43 0.69 0.25 0.54 0.32 0.26 0.23 0.55 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: 8.6 17.1 18.2 8.0 0.0 0.0 0.0 11.0 6.6 Correlation of errors with other derivs: DERIV 1: 0.34 0.49 0.30 0.27 0.32 0.32 0.39 0.36 0.25 DERIV 3: 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 4: 0.32 0.40 0.26 0.23 0.35 0.34 0.36 0.33 0.26 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: 16.4 25.2 25.7 19.8 0.0 15.8 0.0 11.9 2.9 Uncorrelated: 8.4 18.9 9.8 0.0 0.0 9.6 0.0 0.0 0.0 Correlation of errors with other derivs: DERIV 1: 0.70 0.72 0.86 0.80 0.63 0.56 0.39 0.81 0.55 DERIV 2: 0.44 0.43 0.69 0.25 0.54 0.32 0.26 0.23 0.55 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: 18.0 54.5 22.0 20.5 12.9 4.8 19.2 7.1 8.8 Uncorrelated: 9.1 27.0 0.0 17.6 7.5 0.0 5.2 5.2 0.0 Correlation of errors with other derivs: DERIV 1: 0.68 0.69 0.71 0.65 0.70 0.66 0.69 0.63 0.68 DERIV 2: 0.32 0.40 0.26 0.23 0.35 0.34 0.36 0.33 0.26 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 0.6521 0.4399 0.1600 0.3804 20.9460 PARAMETER SHIFTS FOR DERIV 2 : deriv 2 set 1, Iodine SCALE FACTOR OVERALL B CURRENT VALUES: 0.9675 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 I 0.6699 0.2303 0.4511 0.1652 21.3307 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: 0.9388 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Pt 0.6459 0.7123 0.3140 0.2174 23.6165 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 111.1002 Derivative 1 with 1 sites. Overall scale = 0.9316655 and overall b of 0.0000000E+00 0.4398852 0.1600000 0.3804173 0.6521176 20.94600 Derivative 2 with 1 sites. Overall scale = 0.9675072 and overall b of 0.0000000E+00 0.2302904 0.4511112 0.1651833 0.6698623 21.33070 Derivative 4 with 1 sites. Overall scale = 0.9388404 and overall b of 0.0000000E+00 0.7123117 0.3139645 0.2173692 0.6458988 23.61647 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 0.04 Derivative 4 1 0.712 0.314 0.217 1 0.712 0.315 0.217 0.04 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