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 = 440712.2 ... Scale factor = 0.4447346 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 deriv 1 HG ! a label for this deriv Reflections observed: Possible Found % complete shell dmin 1 6.000 239 239 100.0 2 4.500 317 316 99.7 3 4.200 120 120 100.0 4 3.975 120 120 100.0 5 3.750 155 155 100.0 6 3.600 112 112 100.0 7 3.450 143 143 100.0 8 3.300 172 172 100.0 9 3.150 190 190 100.0 10 3.000 254 254 100.0 total 1822 1821 99.9 Derivative 2 deriv 2 also hg 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 3.000 254 253 99.6 total 1822 1819 99.8 ** 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 6.000 238 314.623 77.753 0.247 0.996 0.898 1.086 2 4.500 316 280.066 60.424 0.216 1.001 0.937 1.074 3 4.200 120 269.672 60.585 0.225 1.001 0.939 1.055 4 3.975 120 241.894 46.961 0.194 1.002 0.948 1.064 5 3.750 155 236.612 46.605 0.197 1.001 0.929 1.074 6 3.600 111 209.158 40.914 0.196 0.999 0.940 1.057 7 3.450 143 170.763 42.828 0.251 1.002 0.935 1.097 8 3.300 172 180.247 39.757 0.221 0.998 0.918 1.084 9 3.150 190 172.176 35.616 0.207 0.996 0.934 1.062 10 3.000 254 158.496 31.606 0.199 0.996 0.943 1.071 Total: 1819 227.077 49.493 0.218 0.999 isomorphous differences derivs 2 - native Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 238 314.222 83.200 0.265 0.998 0.917 1.091 2 4.500 316 280.918 62.790 0.224 1.000 0.888 1.092 3 4.200 119 269.509 56.465 0.210 0.996 0.933 1.106 4 3.975 120 241.894 57.990 0.240 0.998 0.929 1.070 5 3.750 154 234.702 55.820 0.238 1.002 0.922 1.124 6 3.600 112 210.308 49.702 0.236 0.995 0.926 1.072 7 3.450 143 170.763 40.684 0.238 1.001 0.919 1.100 8 3.300 171 178.895 44.383 0.248 0.998 0.906 1.090 9 3.150 189 172.432 40.075 0.232 0.998 0.924 1.079 10 3.000 252 157.978 40.540 0.257 1.003 0.916 1.089 Total: 1814 226.992 54.400 0.240 0.999 ** R-factors for anomalous differences ** anomalous differences deriv 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 228 299.143 40.386 0.135 0.999 0.952 1.054 2 4.500 309 271.062 36.707 0.135 1.001 0.946 1.046 3 4.200 119 265.105 35.428 0.134 1.001 0.945 1.040 4 3.975 117 230.419 28.751 0.125 1.002 0.968 1.037 5 3.750 149 229.890 29.591 0.129 1.001 0.959 1.039 6 3.600 109 199.868 25.240 0.126 1.002 0.954 1.047 7 3.450 140 172.935 25.790 0.149 1.001 0.945 1.053 8 3.300 169 178.604 24.001 0.134 1.000 0.949 1.065 9 3.150 186 164.842 23.118 0.140 1.003 0.956 1.054 10 3.000 245 153.632 20.072 0.131 1.000 0.957 1.050 Total: 1771 219.765 29.461 0.134 1.001 anomalous differences deriv 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 233 303.916 43.005 0.142 1.001 0.948 1.056 2 4.500 308 274.075 35.634 0.130 1.004 0.953 1.056 3 4.200 114 253.883 27.346 0.108 1.001 0.946 1.040 4 3.975 119 244.051 29.490 0.121 1.002 0.952 1.036 5 3.750 149 227.110 29.764 0.131 0.999 0.954 1.046 6 3.600 111 204.293 26.208 0.128 1.000 0.951 1.046 7 3.450 142 170.829 23.853 0.140 0.999 0.929 1.037 8 3.300 164 173.635 22.331 0.129 1.002 0.939 1.051 9 3.150 186 164.331 19.749 0.120 1.000 0.958 1.053 10 3.000 247 155.671 22.719 0.146 1.001 0.960 1.056 Total: 1773 220.800 28.934 0.131 1.001 Script file suitable for running SOLVE written to: solve_mir.script **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 2 (NSET) Cross-vectors tested in HASSP: 10 (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: 5 (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) Standard difference fouriers will be calculated for derivative 1 Standard difference fouriers will be calculated for derivative 2 Datafile with 10 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 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 Check solution to be compared to all solutions found: Derivative 1: Site X Y Z 1 -0.621 -0.077 -0.637 2 -0.315 -0.513 -0.664 Derivative 2: Site X Y Z 1 0.621 0.577 0.337 2 0.515 0.213 0.364 ********************************************************** 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 0.2560387 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 0.1004669 +/- 3.2080635E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.2017324 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 0.880 0.417 0.365 70.496 2 0.182 -0.014 0.333 47.494 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 -1.760 0.000 -0.729 9211.79 9939.47 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.698 -0.431 -0.031 5892.14 3348.14 1 2 -1.062 -0.431 -0.698 5159.06 3348.14 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.365 0.000 -0.667 2853.08 4511.33 2 Overall quality of this Patterson soln = 6692.20 Overall quality of the fit to patterson = 1.61435 Avg normalized peak height = 2992.84 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 0.879 0.423 0.362 0.485 39.973 21.13 2 0.184 -0.012 0.334 0.253 29.296 12.43 ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.120 0.069 0.333 72.434 2 0.516 0.208 0.365 61.809 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 -0.240 0.000 -0.667 8815.41 10493.5 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.396 0.139 0.031 8342.60 4477.10 1 2 -0.635 0.139 -0.698 8573.40 4477.10 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.031 0.000 -0.729 5313.15 7640.70 2 Overall quality of this Patterson soln = 8324.73 Overall quality of the fit to patterson = 2.82684 Avg normalized peak height = 3722.93 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 0.121 0.071 0.337 0.517 33.538 18.90 2 0.516 0.208 0.365 0.281 15.000 15.20 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 3.52 1.27 7.58 3.21 Cross-validation Fourier: 11.8 4.09 38.2 6.46 NatFourier CCx100: 10.0 3.21 20.2 3.16 Mean figure of meritx100: 0.000E+00 6.41 73.1 11.4 Correction for Z-scores: -5.72 Overall Z-score value: 18.5 ****** 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 2 COMPOUNDS COMPOUND 1 deriv 1 HG ! a label for this deriv 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 AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 0.946*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 2 deriv 2 also hg 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 : 0.930*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 = 1821 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 19 46 83 99 107 137 157 231 357 586 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: 0.73 0.79 0.77 0.75 0.69 0.73 0.74 0.71 0.72 COMPOUND 1 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: 71.2 103.7 97.8 68.3 75.1 57.5 55.4 39.9 36.4 RMS RESIDUAL: 41.2 54.5 46.5 54.3 36.7 40.0 28.2 31.0 26.8 RMS(FH)/RMS(E): 1.73 1.90 2.10 1.26 2.05 1.44 1.97 1.29 1.36 CENTRIC R FACT: 0.41 0.35 0.35 0.45 0.47 0.43 0.43 0.41 0.48 ACENTRIC REFLN: 1558. 73. 116. 170. 189. 211. 244. 265. 290. RMS DERIV FPH: 285.5 487.4 335.6 341.1 336.5 289.9 236.2 220.7 196.1 RMS SIGMA FPH: 22.7 41.0 26.4 26.5 26.7 22.9 18.8 17.5 15.5 RMS SIGMA FP: 30.1 50.7 34.3 36.2 35.9 30.6 24.9 23.4 20.8 RMS HA F: 61.9 106.6 87.7 77.2 69.3 57.8 51.4 45.1 38.8 RMS RESIDUAL: 41.3 81.6 52.9 44.1 49.1 37.7 33.8 29.0 30.1 RMS(FH)/RMS(E): 1.50 1.31 1.66 1.75 1.41 1.53 1.52 1.56 1.29 ANOM DIFFS: 1548. 70. 115. 170. 189. 211. 241. 264. 288. RMS OBS DIFF: 47.0 69.0 62.6 58.9 56.8 43.9 39.2 37.0 32.6 RMS CALC DIFF: 9.2 16.0 12.1 11.6 10.1 8.9 7.8 6.9 6.0 RMS RESIDUAL: 46.1 66.0 61.8 57.7 56.9 42.5 38.0 35.9 31.9 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: 0.0 25.4 27.6 0.0 0.0 6.3 17.0 16.4 ANOMALOUS LOC: 0.0 33.9 22.8 19.8 0.0 9.3 9.0 9.0 RMS FPH : 487.4 335.6 341.1 336.5 289.9 236.2 220.7 196.1 RMS FH : 106.6 87.7 77.2 69.3 57.8 51.4 45.1 38.8 RMS SIGMA: 65.2 43.3 44.9 44.8 38.2 31.2 29.3 25.9 COMPOUND 2 deriv 2 also hg DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 CENTRIC REFLNS: 262. 33. 36. 31. 30. 36. 34. 33. 29. RMS HA F: 82.0 108.5 109.2 83.8 77.0 78.1 73.0 51.8 44.8 RMS RESIDUAL: 40.4 59.1 50.4 49.4 42.1 31.8 23.9 21.3 27.5 RMS(FH)/RMS(E): 2.03 1.84 2.17 1.70 1.83 2.45 3.06 2.44 1.63 CENTRIC R FACT: 0.39 0.43 0.38 0.41 0.49 0.34 0.31 0.35 0.44 ACENTRIC REFLN: 1557. 72. 116. 171. 189. 211. 244. 265. 289. RMS DERIV FPH: 287.7 471.9 335.3 353.2 337.1 297.6 237.2 225.1 196.5 RMS SIGMA FPH: 22.9 37.2 26.3 28.1 27.0 23.7 18.6 18.3 15.7 RMS SIGMA FP: 30.1 49.9 34.3 36.6 35.9 30.6 24.9 23.4 20.7 RMS HA F: 75.4 115.3 102.4 92.1 78.4 75.8 64.5 60.3 55.1 RMS RESIDUAL: 41.0 58.7 54.0 49.8 47.3 42.6 34.5 33.0 27.5 RMS(FH)/RMS(E): 1.84 1.96 1.90 1.85 1.66 1.78 1.87 1.82 2.00 ANOM DIFFS: 1544. 72. 115. 169. 188. 209. 244. 261. 286. RMS OBS DIFF: 45.8 74.8 63.7 51.3 54.9 42.1 37.6 37.2 31.6 RMS CALC DIFF: 11.1 16.9 13.4 13.6 11.8 10.9 10.0 9.0 8.5 RMS RESIDUAL: 44.5 73.5 62.0 49.3 53.4 41.0 36.3 36.4 30.1 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: 0.0 29.3 18.4 0.0 0.0 0.0 0.0 16.8 ANOMALOUS LOC: 0.0 33.6 0.0 4.9 0.0 0.0 9.6 0.0 RMS FPH : 471.9 335.3 353.2 337.1 297.6 237.2 225.1 196.5 RMS FH : 115.3 102.4 92.1 78.4 75.8 64.5 60.3 55.1 RMS SIGMA: 62.2 43.2 46.2 44.9 38.7 31.1 29.7 26.0 Analysis of correlated modeling and non-isomorphism errors obtained using phased residuals. The derivatives were grouped into 2 sets where the members of a set had some mutual correlation. Set 1 contains derivatives 1 Set 2 contains derivatives 2 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: 15.8 0.0 25.4 27.6 0.0 0.0 6.3 17.0 16.4 Correlation of errors with other derivs: DERIV 2: 0.36 0.29 0.53 0.27 0.52 0.16 0.52 0.36 0.49 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: 23.9 68.3 41.9 0.0 27.5 0.0 17.5 0.0 21.3 Correlation of errors with other derivs: DERIV 2: 0.27 0.25 0.19 0.27 0.27 0.32 0.33 0.24 0.33 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: 13.7 0.0 29.3 18.4 0.0 0.0 0.0 0.0 16.8 Correlation of errors with other derivs: DERIV 1: 0.36 0.29 0.53 0.27 0.52 0.16 0.52 0.36 0.49 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: 22.0 0.0 44.6 24.2 18.9 24.0 19.7 19.4 11.2 Correlation of errors with other derivs: DERIV 1: 0.27 0.25 0.19 0.27 0.27 0.32 0.33 0.24 0.33 PARAMETER SHIFTS FOR DERIV 1 : deriv 1 HG ! a label for this deriv SCALE FACTOR OVERALL B CURRENT VALUES: 0.9462 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Hg 0.4848 0.8786 0.4235 0.3621 39.9727 CURRENT VALUES: 2 Hg 0.2527 0.1837 -.0118 0.3340 29.2958 PARAMETER SHIFTS FOR DERIV 2 : deriv 2 also hg SCALE FACTOR OVERALL B CURRENT VALUES: 0.9304 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Hg 0.5172 0.1211 0.0714 0.3373 33.5384 CURRENT VALUES: 2 Hg 0.2809 0.5158 0.2075 0.3655 15.0000 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 18.50490 Derivative 1 with 2 sites. Overall scale = 0.9461704 and overall b of 0.0000000E+00 0.8786326 0.4234654 0.3621053 0.4847668 39.97267 0.1836878 -1.1765957E-02 0.3339734 0.2527203 29.29577 Derivative 2 with 2 sites. Overall scale = 0.9304083 and overall b of 0.0000000E+00 0.1211406 7.1420550E-02 0.3372952 0.5172007 33.53839 0.5157826 0.2075214 0.3654808 0.2809339 15.00000 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 1 1 0.879 0.423 0.362 1 0.879 0.423 0.363 0.04 2 0.184 -1.012 0.334 2 -0.315 -0.513 -0.664 0.11 Derivative 2 1 0.121 0.071 0.337 1 0.121 0.077 0.337 0.14 2 0.516 0.208 0.365 2 0.515 0.213 0.364 0.16 Comparison of this solution with check solution: Number of sites in this solution matching check= 4 ... and number not matching = 0 by derivative, this is... Deriv nsame ndifferent 1 2 0 2 2 0 All sites in this solution are contained in check soln