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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 = 430905.9 ... Scale factor = 0.4548557 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 3 derivatives written to: mir_fbar.scl Fnative, sigma, and (F+,sigma,F-,sig) for 3 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 native data with ano diffs, treated as deriv 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 239 234 97.9 2 4.500 317 314 99.1 3 4.200 120 118 98.3 4 3.975 120 117 97.5 5 3.750 155 154 99.4 6 3.600 112 111 99.1 7 3.450 143 141 98.6 8 3.300 172 170 98.8 9 3.150 190 189 99.5 10 3.000 254 249 98.0 total 1822 1797 98.6 Derivative 2 deriv 1 HG ! a label for this deriv 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 3 deriv 2 also hg 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 6.000 234 308.792 0.001 1.000 0.00 1.32 0.00 2 4.500 313 286.401 0.001 1.000 0.00 1.15 0.00 3 4.200 118 272.982 0.001 1.000 0.00 1.10 0.00 4 3.975 117 237.600 0.001 1.000 0.00 0.98 0.00 5 3.750 154 240.469 0.001 1.000 0.00 0.98 0.00 6 3.600 111 210.582 0.001 1.000 0.00 0.84 0.00 7 3.450 140 177.880 0.001 1.000 0.00 0.71 0.00 8 3.300 170 179.320 0.001 1.000 0.00 0.74 0.00 9 3.150 188 172.708 0.001 1.000 0.00 0.69 0.00 10 3.000 249 159.973 0.001 1.000 0.00 0.64 0.00 Total: 1794 228.544 0.001 1.000 0.00 0.96 0.00 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 6.000 238 316.171 0.234 1.003 89.05 21.26 4.19 2 4.500 317 290.436 0.214 1.012 75.05 18.12 4.14 3 4.200 120 277.707 0.209 1.015 69.64 18.02 3.86 4 3.975 120 242.145 0.221 1.005 63.91 15.58 4.10 5 3.750 155 241.042 0.192 1.003 57.14 15.68 3.64 6 3.600 112 212.302 0.218 1.002 57.23 13.62 4.20 7 3.450 142 179.511 0.236 1.002 49.81 11.53 4.32 8 3.300 172 182.340 0.231 1.003 50.41 12.03 4.19 9 3.150 190 174.773 0.202 1.000 42.54 11.02 3.86 10 3.000 254 164.417 0.201 1.001 39.86 10.47 3.81 Total: 1820 232.231 0.216 1.005 62.70 15.43 4.03 Recommended resolution cut-off = 3.00 isomorphous differences derivs 3 - native Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 239 317.834 0.260 1.000 101.89 21.48 4.74 2 4.500 317 290.436 0.237 1.007 83.68 18.42 4.54 3 4.200 120 277.707 0.223 1.004 72.53 17.56 4.13 4 3.975 120 242.145 0.265 1.000 76.98 16.43 4.69 5 3.750 155 241.042 0.232 1.001 65.68 15.63 4.20 6 3.600 112 212.302 0.268 1.002 67.02 13.35 5.02 7 3.450 143 180.467 0.300 1.000 63.27 11.52 5.49 8 3.300 172 182.340 0.255 1.002 56.74 11.68 4.86 9 3.150 190 174.773 0.258 0.999 52.58 10.90 4.82 10 3.000 254 164.417 0.255 1.006 49.73 10.69 4.65 Total: 1822 232.541 0.252 1.003 72.19 15.53 4.70 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 6.000 233 305.990 0.045 1.000 5.66 17.36 0.33 2 4.500 310 283.528 0.047 1.000 9.22 15.05 0.61 3 4.200 118 273.420 0.046 1.000 7.46 14.57 0.51 4 3.975 116 234.454 0.042 1.001 2.18 12.86 0.17 5 3.750 151 235.985 0.046 1.000 5.65 12.71 0.44 6 3.600 110 208.529 0.040 1.000 3.65 11.11 0.33 7 3.450 137 173.756 0.047 1.000 5.47 9.20 0.59 8 3.300 166 175.347 0.048 1.000 5.05 9.65 0.52 9 3.150 187 172.394 0.052 1.000 6.96 9.19 0.76 10 3.000 245 157.844 0.042 1.000 0.00 8.46 0.00 Total: 1773 226.195 0.046 1.000 6.04 12.63 0.43 Recommended resolution cut-off = 3.00 anomalous differences deriv 2 Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 235 317.747 0.089 0.998 10.35 37.75 0.27 2 4.500 307 271.861 0.089 1.000 10.70 30.90 0.35 3 4.200 117 282.674 0.090 1.001 13.28 31.71 0.42 4 3.975 117 232.714 0.082 1.004 0.00 27.04 0.00 5 3.750 153 238.028 0.089 1.002 4.40 28.19 0.16 6 3.600 111 213.931 0.087 1.003 0.00 24.32 0.00 7 3.450 139 180.621 0.093 1.000 9.61 20.35 0.47 8 3.300 171 184.635 0.096 0.999 9.40 21.35 0.44 9 3.150 187 170.440 0.103 0.999 11.04 19.46 0.57 10 3.000 248 158.611 0.090 0.999 4.15 18.08 0.23 Total: 1785 227.722 0.091 1.000 8.55 27.05 0.31 Recommended resolution cut-off = 3.00 anomalous differences deriv 3 Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 235 315.881 0.092 0.998 9.94 37.95 0.26 2 4.500 312 281.434 0.090 1.002 9.41 32.13 0.29 3 4.200 117 271.861 0.076 1.000 0.00 30.99 0.00 4 3.975 117 247.817 0.081 1.001 0.00 29.00 0.00 5 3.750 152 234.973 0.087 1.001 0.00 27.08 0.00 6 3.600 111 209.664 0.105 1.000 14.18 23.86 0.59 7 3.450 140 180.503 0.083 1.000 0.00 20.51 0.00 8 3.300 169 175.354 0.093 1.001 5.74 20.32 0.28 9 3.150 188 166.699 0.093 1.001 4.87 19.14 0.25 10 3.000 252 166.419 0.100 1.001 9.96 19.02 0.52 Total: 1793 228.674 0.090 1.001 6.38 27.28 0.25 Recommended resolution cut-off = 3.00 Script file suitable for running SOLVE written to: solve_mir.script **** 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: 5 (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 1 2 1 3 2 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 Datafile with 14 columns of data: Title:mir_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n Data: Native F data Data: Native sigma of F data Data: Fbar native data with ano diffs, treated as d Data: Sig of Fbar native data with ano diffs, treated as d Data: Del Ano (F+ - F-) native data with ano diffs, treated as d Data: sig of Del Ano native data with ano diffs, treated as d Data: Fbar deriv 1 HG ! a label for t Data: Sig of Fbar deriv 1 HG ! a label for t Data: Del Ano (F+ - F-) deriv 1 HG ! a label for t Data: sig of Del Ano deriv 1 HG ! a label for t Data: Fbar deriv 2 also hg Data: Sig of Fbar deriv 2 also hg Data: Del Ano (F+ - F-) deriv 2 also hg Data: sig of Del Ano deriv 2 also hg 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 13 14 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 0.150 0.250 0.350 Derivative 3: Site X Y Z 1 0.510 0.310 0.145 ********************************************************** 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 0.3133972 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 0.1325388 +/- 7.8560203E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.3252193 The correlation coefficient is used here in scoring. Skew of the map is: 0.6867959 ****** 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 0.443 0.167 0.385 44.174 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 -0.885 0.000 -0.771 3902.67 3902.67 2 Overall quality of this Patterson soln = 1379.80 Overall quality of the fit to patterson = 0.690534E-06 Avg normalized peak height = 975.668 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 0.443 0.160 0.381 1.254 60.000 13.41 ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.151 0.250 0.354 98.637 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 -0.302 0.000 -0.708 19458.5 19458.5 2 Overall quality of this Patterson soln = 6879.60 Overall quality of the fit to patterson = 0.138107E-05 Avg normalized peak height = 4864.61 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 0.151 0.254 0.350 0.593 29.336 27.89 ----------------------------------------------- Derivative # 3 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.510 0.319 0.146 102.387 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 -1.021 0.000 -0.292 20966.1 20966.1 2 Overall quality of this Patterson soln = 7412.63 Overall quality of the fit to patterson = 0.110485E-04 Avg normalized peak height = 5241.52 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 0.510 0.313 0.145 0.653 25.943 27.67 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 2.15 1.84 6.99 2.63 Cross-validation Fourier: 0.000E+00 0.500 43.5 87.0 NatFourier CCx100: 13.3 7.86 32.5 2.45 Mean figure of meritx100: 0.000E+00 19.3 85.9 4.44 Correction for Z-scores: -43.1 Overall Z-score value: 53.4 ****** 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 14 COLUMNS IS: mir_fbar.scl COLUMN 0 : mir_fbar.scl Fnat,sig,(fbar,sig,delano,sig)n COLUMN 1 : Native F data COLUMN 2 : Native sigma of F data COLUMN 3 : Fbar native data with ano diffs, treated as deriv 1 COLUMN 4 : Sig of Fbar native data with ano diffs, treated as deriv 1 COLUMN 5 : Del Ano (F+ - F-) native data with ano diffs, treated as deriv 1 COLUMN 6 : sig of Del Ano native data with ano diffs, treated as deriv 1 COLUMN 7 : Fbar deriv 1 HG ! a label for this deriv COLUMN 8 : Sig of Fbar deriv 1 HG ! a label for this deriv COLUMN 9 : Del Ano (F+ - F-) deriv 1 HG ! a label for this deriv COLUMN 10 : sig of Del Ano deriv 1 HG ! a label for this deriv COLUMN 11 : Fbar deriv 2 also hg COLUMN 12 : Sig of Fbar deriv 2 also hg COLUMN 13 : Del Ano (F+ - F-) deriv 2 also hg COLUMN 14 : sig of Del Ano deriv 2 also hg 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 native data with ano diffs, treated as 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 OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED 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 : 1.001*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 2 deriv 1 HG ! a label for this deriv COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 7 8 9 10 THIS DERIVATIVE WILL BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE OVERALL SCALING FOR THIS DERIVATIVE WILL BE REFINED AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 0.958*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 3 deriv 2 also hg COLUMNS FOR F, SIGMA, AND ANOM DIFF and sig (=F+ - F-) 11 12 13 14 THIS DERIVATIVE WILL BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE 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 = 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 14 20 16 36 46 51 83 155 286 1115 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: 0.86 0.85 0.88 0.86 0.86 0.86 0.88 0.86 0.83 COMPOUND 1 native data with ano diffs, treated as deriv 1 DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 ANOM DIFFS: 1537. 72. 114. 170. 185. 208. 241. 261. 286. RMS OBS DIFF: 14.1 19.9 17.3 19.1 15.8 13.7 12.1 11.4 9.5 RMS CALC DIFF: 6.5 12.1 10.3 8.9 7.0 5.8 4.9 4.0 3.1 RMS RESIDUAL: 13.1 18.3 16.6 17.6 15.6 12.7 11.0 10.2 8.7 RATIO ISO/ANO: 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: 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 ANOMALOUS LOC: 0.0 6.7 5.7 0.0 0.0 0.0 0.0 0.0 RMS FPH : 451.5 304.1 334.5 324.1 276.3 224.4 209.2 185.8 RMS FH : 0.0 0.0 0.0 0.0 0.0 0.0 0.0 0.0 RMS SIGMA: 15.9 10.7 11.8 11.5 9.8 7.9 7.4 6.6 COMPOUND 2 deriv 1 HG ! a label for this 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: 83.4 119.6 100.2 91.2 83.4 74.0 64.8 58.9 48.6 RMS RESIDUAL: 37.3 47.8 42.9 43.1 35.1 40.2 27.5 29.9 23.7 RMS(FH)/RMS(E): 2.23 2.50 2.34 2.12 2.38 1.84 2.36 1.97 2.05 CENTRIC R FACT: 0.42 0.32 0.42 0.47 0.36 0.49 0.42 0.52 0.47 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 287.7 474.4 338.9 348.1 344.8 288.3 239.7 222.6 198.2 RMS SIGMA FPH: 14.3 23.5 16.9 17.2 17.2 14.4 12.0 11.1 9.9 RMS SIGMA FP: 6.9 11.4 7.8 8.4 8.2 7.0 5.7 5.3 4.7 RMS HA F: 74.6 112.8 104.3 91.6 81.1 72.7 65.4 57.0 52.5 RMS RESIDUAL: 26.0 35.9 31.8 30.8 28.1 26.2 24.2 22.9 18.7 RMS(FH)/RMS(E): 2.87 3.14 3.28 2.97 2.89 2.77 2.70 2.49 2.81 ANOM DIFFS: 1558. 73. 116. 171. 189. 211. 244. 265. 289. RMS OBS DIFF: 32.1 48.7 42.6 41.0 36.7 30.3 26.3 25.5 22.0 RMS CALC DIFF: 11.3 16.7 14.7 13.9 11.5 11.3 10.0 9.2 8.6 RMS RESIDUAL: 29.9 45.2 40.8 38.8 34.7 28.6 24.2 23.2 19.8 RATIO ISO/ANO: 9.09 9.61 9.45 9.29 9.13 8.99 8.86 8.74 8.62 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 39.8 39.7 38.3 30.8 36.1 24.3 27.6 22.0 ANOMALOUS LOC: 0.0 22.9 17.9 4.6 0.0 3.8 6.3 2.7 RMS FPH : 474.4 338.9 348.1 344.8 288.3 239.7 222.6 198.2 RMS FH : 112.8 104.3 91.6 81.1 72.7 65.4 57.0 52.5 RMS SIGMA: 26.1 18.6 19.1 19.0 16.0 13.2 12.4 11.0 COMPOUND 3 deriv 2 also hg 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: 94.4 130.3 115.6 107.0 82.5 90.3 76.9 66.0 58.3 RMS RESIDUAL: 39.0 56.7 43.2 43.1 37.8 37.8 30.7 24.2 27.7 RMS(FH)/RMS(E): 2.42 2.30 2.67 2.48 2.19 2.39 2.51 2.73 2.11 CENTRIC R FACT: 0.40 0.42 0.37 0.38 0.37 0.49 0.34 0.41 0.44 ACENTRIC REFLN: 1559. 73. 116. 171. 189. 211. 244. 265. 290. RMS DERIV FPH: 291.4 478.6 340.6 356.1 338.5 304.9 242.7 220.0 203.9 RMS SIGMA FPH: 14.5 23.9 16.9 17.7 16.9 15.3 12.1 11.0 10.2 RMS SIGMA FP: 6.9 11.4 7.8 8.4 8.2 7.0 5.7 5.3 4.7 RMS HA F: 85.9 129.0 111.7 106.8 92.3 83.6 78.3 68.5 60.7 RMS RESIDUAL: 29.5 45.2 34.8 36.1 30.1 32.3 26.0 22.5 23.1 RMS(FH)/RMS(E): 2.91 2.85 3.20 2.96 3.07 2.59 3.01 3.05 2.63 ANOM DIFFS: 1558. 73. 116. 171. 189. 210. 244. 265. 290. RMS OBS DIFF: 32.1 52.2 39.9 37.5 38.8 30.2 26.9 24.9 23.4 RMS CALC DIFF: 12.8 18.4 15.5 16.1 13.6 12.2 11.8 10.8 9.3 RMS RESIDUAL: 28.8 45.6 37.6 32.6 35.2 27.6 23.9 22.3 21.3 RATIO ISO/ANO: 9.09 9.61 9.45 9.29 9.13 8.99 8.86 8.74 8.62 ESTIMATES OF LACK-OF-CLOSURE RESIDUALS LESS AVERAGE VALUE OF SIGMAS IN data (AS INPUT TO NEXT CYCLE) CENTRIC LOC: 49.5 40.1 38.7 32.5 33.8 28.1 21.5 26.1 ANOMALOUS LOC: 0.0 16.6 0.0 9.6 0.0 0.0 3.0 6.1 RMS FPH : 478.6 340.6 356.1 338.5 304.9 242.7 220.0 203.9 RMS FH : 129.0 111.7 106.8 92.3 83.6 78.3 68.5 60.7 RMS SIGMA: 26.5 18.6 19.5 18.8 16.8 13.4 12.3 11.2 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 3.09 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 2: 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 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: 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: 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 DERIV 3: 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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: 26.4 35.6 27.5 32.7 25.4 22.6 22.5 20.7 19.9 Uncorrelated: 20.1 17.9 28.6 19.8 17.4 28.1 9.3 18.2 9.3 Correlation of errors with other derivs: DERIV 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 DERIV 3: 0.52 0.52 0.44 0.61 0.53 0.37 0.63 0.62 0.63 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: 23.9 33.0 35.5 23.2 23.2 26.5 25.4 17.3 17.2 Uncorrelated: 16.4 10.7 7.9 24.9 17.6 12.3 13.2 21.0 12.7 Correlation of errors with other derivs: DERIV 1: 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 DERIV 3: 0.44 0.42 0.63 0.31 0.40 0.48 0.56 0.35 0.40 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: 26.4 35.6 27.5 32.7 25.4 22.6 22.5 20.7 19.9 Uncorrelated: 22.9 34.4 29.1 20.7 20.4 25.1 17.0 6.0 16.8 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: 0.52 0.52 0.44 0.61 0.53 0.37 0.63 0.62 0.63 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: 23.9 33.0 35.5 23.2 23.2 26.5 25.4 17.3 17.2 Uncorrelated: 25.5 39.9 21.7 36.0 23.6 28.4 18.6 20.2 22.7 Correlation of errors with other derivs: DERIV 1: 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 DERIV 2: 0.44 0.42 0.63 0.31 0.40 0.48 0.56 0.35 0.40 PARAMETER SHIFTS FOR DERIV 1 : native data with ano diffs, treated as deriv 1 SCALE FACTOR OVERALL B CURRENT VALUES: 1.0007 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 FEL1 1.2540 0.4427 0.1600 0.3808 60.0000 PARAMETER SHIFTS FOR DERIV 2 : deriv 1 HG ! a label for this deriv SCALE FACTOR OVERALL B CURRENT VALUES: 0.9583 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Hg 0.5931 0.1505 0.2545 0.3504 29.3356 PARAMETER SHIFTS FOR DERIV 3 : deriv 2 also hg SCALE FACTOR OVERALL B CURRENT VALUES: 0.9467 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Hg 0.6534 0.5102 0.3131 0.1455 25.9431 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 53.40180 Derivative 1 with 1 sites. Overall scale = 1.000737 and overall b of 0.0000000E+00 0.4426706 0.1600000 0.3808467 1.254002 60.00000 Derivative 2 with 1 sites. Overall scale = 0.9582843 and overall b of 0.0000000E+00 0.1505051 0.2544911 0.3504136 0.5931091 29.33563 Derivative 3 with 1 sites. Overall scale = 0.9466927 and overall b of 0.0000000E+00 0.5102358 0.3130870 0.1454696 0.6533505 25.94308 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 1 1 0.443 0.160 0.381 1 0.440 0.160 0.380 0.20 Derivative 2 1 0.151 0.254 0.350 1 0.150 0.250 0.350 0.13 Derivative 3 1 0.510 0.313 0.145 1 0.510 0.310 0.145 0.09 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 1 0 All sites in this solution are contained in check soln