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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 25-Apr-2005 / Size = 6) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" Dataset title: 3-wavelength MAD dataset ! a title for this dataset Space group number is: 79 Space group name from file name is: i4 Rescaling standard dataset to put it on approximate absolute scale. NRES = 147; expected = 288120. ; observed in lowest resolution shell = 48609.5898 ... Scale factor = 5.92722559 -------------------------------------------------- *** Analysis of this scaled MAD data set *** Fbar,sigma,Delano,sigma for 3 wavelengths written to: mad_fbar.scl F+,sigma,F-,sigma for 3 wavelengths written to: mad_fpfm.scl ** Completeness of Fbar data at each wavelength: ** Completeness of dataset 1 ( F > 2. * sigma) Wavelength # 1 ! a label for this wavelength Reflections observed: Possible Found % complete shell dmin 1 4.200 1621 1619 99.9 2 3.150 2154 2149 99.8 3 2.940 832 831 99.9 4 2.783 831 828 99.6 5 2.625 1022 1015 99.3 6 2.520 813 807 99.3 7 2.415 976 968 99.2 8 2.310 1173 1162 99.1 9 2.205 1382 1357 98.2 10 2.100 1702 1666 97.9 total 12506 12402 99.2 Completeness of dataset 2 ( F > 2. * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 4.200 1621 1617 99.8 2 3.150 2154 2149 99.8 3 2.940 832 830 99.8 4 2.783 831 828 99.6 5 2.625 1022 1019 99.7 6 2.520 813 810 99.6 7 2.415 976 973 99.7 8 2.310 1173 1162 99.1 9 2.205 1382 1375 99.5 10 2.100 1702 1685 99.0 total 12506 12448 99.5 Completeness of dataset 3 ( F > 2. * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 4.200 1621 1551 95.7 2 3.150 2154 2111 98.0 3 2.940 832 814 97.8 4 2.783 831 816 98.2 5 2.625 1022 1000 97.8 6 2.520 813 798 98.2 7 2.415 976 952 97.5 8 2.310 1173 1147 97.8 9 2.205 1382 1356 98.1 10 2.100 1702 1657 97.4 total 12506 12202 97.6 ** R-factors for F-bar data dispersive differences ** Dispersive differences lambda 2 - lambda 1 (Delta f-prime = 0.520000458 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1601 522.961 0.019 1.000 5.71 11.48 0.50 2 3.150 2126 463.429 0.018 1.000 0.00 10.85 0.00 3 2.940 825 320.324 0.022 1.000 2.38 8.68 0.27 4 2.783 815 281.046 0.021 1.000 0.00 7.81 0.00 5 2.625 1007 235.866 0.026 0.999 2.53 7.29 0.35 6 2.520 800 205.602 0.030 1.000 3.29 6.92 0.48 7 2.415 957 195.348 0.030 1.000 1.96 7.15 0.27 8 2.310 1144 193.785 0.031 1.000 1.68 7.45 0.23 9 2.205 1351 182.081 0.035 1.001 2.64 7.54 0.35 10 2.100 1641 163.756 0.038 1.001 1.47 7.81 0.19 Total: 12267 296.827 0.024 1.000 2.37 8.82 0.25 Recommended resolution cut-off = 3.15 Dispersive differences lambda 3 - lambda 1 (Delta f-prime = 5.36000061 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1540 523.093 0.040 1.001 22.24 14.65 1.52 2 3.150 2085 464.284 0.035 0.999 15.70 13.08 1.20 3 2.940 806 319.717 0.042 0.999 14.10 10.04 1.40 4 2.783 809 277.701 0.042 1.000 12.37 8.72 1.42 5 2.625 994 236.945 0.047 1.000 11.40 8.07 1.41 6 2.520 793 205.893 0.052 1.001 11.07 7.53 1.47 7 2.415 941 196.474 0.051 1.001 10.10 7.68 1.31 8 2.310 1133 192.521 0.052 1.001 10.05 7.92 1.27 9 2.205 1332 181.693 0.053 1.001 9.02 7.95 1.13 10 2.100 1630 163.599 0.057 1.001 8.34 8.34 1.00 Total: 12063 295.651 0.043 1.000 13.56 10.24 1.29 Recommended resolution cut-off = 2.10 Dispersive differences lambda 3 - lambda 2 (Delta f-prime = 4.84000015 ) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1540 523.328 0.027 1.001 11.04 14.07 0.79 2 3.150 2081 463.827 0.024 1.000 6.56 12.46 0.53 3 2.940 805 317.553 0.030 1.000 7.87 9.27 0.85 4 2.783 803 277.132 0.029 1.000 6.73 8.21 0.82 5 2.625 990 236.264 0.032 1.000 5.78 7.48 0.77 6 2.520 787 205.189 0.036 1.000 6.12 6.97 0.88 7 2.415 941 195.450 0.036 1.001 5.29 7.08 0.75 8 2.310 1132 192.327 0.038 1.001 5.56 7.28 0.76 9 2.205 1339 180.046 0.038 1.000 4.61 7.31 0.63 10 2.100 1636 162.600 0.043 1.000 4.61 7.56 0.61 Total: 12054 294.793 0.030 1.000 6.76 9.63 0.71 Recommended resolution cut-off = 2.10 Anomalous differences lambda 1 (f" = 2.83999991) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1328 538.790 0.073 0.999 46.84 16.18 2.89 2 3.150 1890 470.288 0.064 1.000 34.22 14.92 2.29 3 2.940 734 320.741 0.081 1.002 29.96 11.83 2.53 4 2.783 752 276.589 0.083 1.001 26.44 10.66 2.48 5 2.625 902 235.654 0.091 1.000 24.84 10.08 2.46 6 2.520 722 208.964 0.093 1.000 22.65 9.83 2.31 7 2.415 858 198.018 0.100 1.000 22.44 10.11 2.22 8 2.310 1027 195.721 0.096 0.998 20.96 10.42 2.01 9 2.205 1201 182.567 0.097 0.997 19.31 10.64 1.82 10 2.100 1434 167.318 0.102 0.999 18.39 11.06 1.66 Total: 10848 298.793 0.081 0.999 28.89 12.25 2.24 Recommended resolution cut-off = 2.10 Anomalous differences lambda 2 (f" = 4.) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1334 539.391 0.063 0.999 40.40 14.03 2.88 2 3.150 1897 471.634 0.055 0.999 29.57 12.91 2.29 3 2.940 748 316.300 0.070 1.000 26.20 9.88 2.65 4 2.783 755 276.402 0.070 1.001 22.22 9.05 2.45 5 2.625 915 234.303 0.077 1.002 21.06 8.30 2.54 6 2.520 733 206.662 0.083 1.002 19.99 8.43 2.37 7 2.415 879 195.399 0.085 1.000 19.40 8.40 2.31 8 2.310 1053 193.394 0.081 0.999 17.64 8.72 2.02 9 2.205 1229 180.128 0.083 0.998 16.41 9.01 1.82 10 2.100 1494 164.148 0.086 0.998 15.06 9.26 1.63 Total: 11037 296.041 0.069 1.000 24.73 10.42 2.26 Recommended resolution cut-off = 2.10 Anomalous differences lambda 3 (f" = 3.69000006) Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 4.200 1259 538.200 0.047 0.999 24.67 20.59 1.20 2 3.150 1754 468.243 0.042 1.000 16.59 17.87 0.93 3 2.940 675 317.664 0.052 1.001 16.46 13.05 1.26 4 2.783 693 275.912 0.052 1.001 13.72 11.52 1.19 5 2.625 854 231.905 0.059 1.001 13.46 10.21 1.32 6 2.520 681 205.422 0.060 1.000 11.73 9.95 1.18 7 2.415 805 195.961 0.065 0.999 12.57 9.75 1.29 8 2.310 969 191.574 0.065 0.998 11.99 9.98 1.20 9 2.205 1143 181.018 0.066 0.998 11.27 9.96 1.13 10 2.100 1378 164.197 0.071 0.999 10.06 10.28 0.98 Total: 10211 295.663 0.053 0.999 15.21 13.60 1.13 Recommended resolution cut-off = 2.10 ANALYZE_MAD: Run MADMRG and MADBST on MAD data to get ready for SOLVE Correlation of anomalous differences at different wavelengths. (You should probably cut your data off at the resolution where this drops below about 0.3. A good dataset has correlation between peak and remote of at least 0.7 overall. Data with correlations below about 0.5 probably are not contributing much.) CORRELATION FOR WAVELENGTH PAIRS DMIN 1 VS 2 1 VS 3 2 VS 3 4.20 0.96 0.87 0.88 3.15 0.96 0.84 0.86 2.94 0.96 0.87 0.88 2.78 0.94 0.83 0.83 2.62 0.93 0.85 0.85 2.52 0.91 0.81 0.81 2.41 0.91 0.82 0.83 2.31 0.89 0.77 0.77 2.20 0.83 0.69 0.70 2.10 0.77 0.63 0.64 ALL 0.93 0.82 0.83 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9790 f-prime = -8.44 f" = 4.56 Form factors at lambda = 0.9788 f-prime = -8.09 f" = 4.04 Form factors at lambda = 0.9600 f-prime = -4.15 f" = 2.85 Fa Patterson from MADBST to be written to: patterson.patt Script file suitable for running SOLVE written to: solve_mad.script Datafile for SOLVE with MADMRG-compressed dataset ("Fnat",sig,"Fder",sig,"Delano",sig,iso diffs, ano diffs, , from MADBST) is: solve.data **** SOLVE: Solutions to MIR or SIR datasets ****** Derivatives considered: 3 (NSET) Cross-vectors tested in HASSP: 20 (ICRMAX, DEFAULT=20) HASSP solutions saved per deriv: 30 (NTOPHASSP, DEFAULT=30) Fourier peaks saved per map: 30 (NTOPFOUR, DEFAULT=10) Sites per derivative: 3 (NSOLSITE, DEFAULT=20) Derivative solutions per seed: 5 (NTOPDERIV, DEFAULT=5) Seeds per derivative tested: 10 (NSEEDTEST,DEFAULT=10) Sorted seeds to use 5 (NSEEDSOLVE, DEFAULT=5) Number of final solutions saved: 5 (NTOPSOLVE, DEFAULT=5) Solutions obtained will be compared to input solution (ICHECKSOLVE) Correlated phasing used (CORRELPHASE) Patterson map for derivative 2 will be read directly from: patterson.patt For derivative 2 the heavy atom structure factor components parallel to and perpendicular to the native structure factor will be read from columns 9 and 10 Datafile with 10 columns of data: Title:MADMRG output (cols 1 to 8) and MADBST fh cos,sin theta (c Data: madmrg: MOCK FNAT Data: madmrg: MOCK sig FNAT Data: madmrg: MOCK FDER Data: madmrg: MOCK sig FDER Data: madmrg: MOCK DEL ANO Data: madmrg: MOCK sig DEL ANO Data: madmrg: Del iso for Patterson Data: madmrg: Sigma of del iso for Patterson Data: = Fa component along Fo weighted by fom Data: = weighted Fa component perpendicular to Fo Fnat,sigma taken from columns 1 2 Fder,sig,Delano,sig deriv 2 from cols: 3 4 5 6 Check solution to be compared to all solutions found: Derivative 1: Site X Y Z Derivative 2: Site X Y Z 1 0.977 0.244 1.107 2 1.188 0.262 0.983 3 1.167 0.294 0.920 4 1.114 0.180 0.512 Derivative 3: Site X Y Z ********************************************************** ANALYZE_SOLVE: analysis of top 1 solutions ************************************************************* Solution 1 *********************** Analysis of this solution ************* ****** Analysis of non-randomness of native Fourier map ****** A. Maps with distinct solvent regions havea high standard deviation of local r.m.s. electron density. For this map the SD of this local r.m.s. is 0.38524422 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 0.292502701 +/- 0.0883587822 For this map the correlation of r.m.s. density in neighboring boxes is 0.59896189 The correlation coefficient is used here in scoring. Skew of the map is: 0.597609937 ****** Analysis of derivative solutions with the difference Patterson ****** and with cross-validation difference Fouriers ----------------------------------------------- Derivative # 2 List of sites analyzed for compatibility with difference Patterson PEAK X Y Z OPTIMIZED RELATIVE OCCUPANCY 1 0.388 0.320 0.010 88.917 2 0.333 0.206 0.417 70.149 3 0.315 0.237 0.479 88.841 Evaluation of this test soln with 3 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 -0.776 -0.641 0.000 8059.13 15812.5 2 2 -0.708 0.068 0.000 22419.5 15812.5 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.055 -0.115 0.406 7105.83 6237.47 1 2 -0.721 -0.526 0.406 7727.86 6237.47 1 3 -0.594 0.013 0.406 6671.41 6237.47 1 4 -0.182 -0.654 0.406 6007.66 6237.47 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.667 -0.411 0.000 5383.67 9841.84 2 2 -0.539 0.128 0.000 12311.1 9841.84 2 Cross-vectors for sites 3 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.073 -0.083 0.469 9392.11 7899.48 1 2 -0.703 -0.557 0.469 8054.42 7899.48 1 3 -0.625 -0.005 0.469 7932.37 7899.48 1 4 -0.151 -0.635 0.469 8783.02 7899.48 1 Cross-vectors for sites 3 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.018 0.031 0.062 7146.45 6232.13 1 2 -0.648 -0.443 0.062 8478.72 6232.13 1 3 -0.570 0.109 0.062 6035.57 6232.13 1 4 -0.096 -0.521 0.062 6891.26 6232.13 1 Cross-vectors for sites 3 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.630 -0.474 0.000 9461.61 15785.4 2 2 -0.552 0.078 0.000 20729.4 15785.4 2 Total of 3 of 22 patterson peaks used more than once. Overall quality of this Patterson soln = 26105.0 Overall quality of the fit to patterson = 3.06579 Avg normalized peak height = 5565.60 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 0.387 0.320 0.012 1.132 20.401 20.42 2 0.334 0.206 0.418 1.123 29.932 20.92 3 0.315 0.237 0.484 1.176 23.376 18.83 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 4.80 2.41 12.6 3.25 Cross-validation Fourier: 15.5 9.22 45.6 3.27 NatFourier CCx100: 29.3 8.84 59.9 3.47 Mean figure of meritx100: 0.00 8.52 68.9 8.08 Correction for Z-scores: -2.42 Overall Z-score value: 15.6 ****** Overall analysis of phasing for solution 1************ *** Re-estimation of scattering factors by refinement of occupancies using *** dispersive and anomalous differences. Estimation of scattering factors at each wavelength by refinement of occupancies relative to those found from the initial refinement carried out with data from MADMRG. Refining iso occupancies for iso diffs lambda 2 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 6.263 +/- 1.065 Delta f-prime based on input f-prime values: 0.349 New estimate of delta f-prime: 2.183 +/- 0.371 with sign of: 1. and Z of 56.6 Refining iso occupancies for iso diffs lambda 3 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.075 +/- 0.021 Delta f-prime based on input f-prime values: 4.290 New estimate of delta f-prime: 4.613 +/- 0.088 with sign of: 1. and Z of 64.8 Refining iso occupancies for iso diffs lambda 3 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 0.702 +/- 0.086 Delta f-prime based on input f-prime values: 3.941 New estimate of delta f-prime: 2.769 +/- 0.340 with sign of: 1. and Z of 55.1 Refining ano occupancies for ano diffs lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.073 +/- 0.144 f" value based on input values: 4.559 New estimate of f": 4.892 +/- 0.656 Refining ano occupancies for ano diffs lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.057 +/- 0.068 f" value based on input values: 4.037 New estimate of f": 4.268 +/- 0.273 Refining ano occupancies for ano diffs lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 1.041 +/- 0.048 f" value based on input values: 2.846 New estimate of f": 2.962 +/- 0.137 Fitting f-prime values. Restraints: Lambda Target f-prime final f-prime weight 1 -8.439 -8.871 0.001 2 -8.091 -6.793 0.001 3 -4.149 -4.149 0.001 Delta-fprime targets: Lambda i j target delta-fprime final delta-fprime wgt 2 1 2.183 2.078 56.59 3 1 4.613 4.722 64.82 3 2 2.769 2.643 55.14 Residual for restraints: 0.43257E-01 Residual for targets: 1.5038 Final refined values of f-prime and f" Wavelength ------- f-prime -------- --------f"-------------- last refinement Refined last refinement Refined 1 -8.439 -8.871 4.559 4.892 2 -8.091 -6.793 4.037 4.268 3 -4.149 -4.149 2.846 2.962 *** Done with re-estimation of scattering factors *** HEAVY: Refine heavy atom parameters File title: 3-wavelength MAD dataset ! a title for this dataset CRYSTALLOGRAPHIC PARAMETERS A = 113.95 B = 113.95 C = 32.47 alpha = 90.00 beta = 90.00 gamma = 90.00 PHASES CALCULATED EVERY 5 DEGREES RESIDUALS CALCULATED ON EXTRA ZEROTH CYCLE ONLY SIGMAS FROM data FILE WILL BE USED STATISTICS WILL BE PRINTED ON ZEROTH CYCLE, SHIFTS ON LAST PHASING WILL BE DONE TAKING INTO ACCOUNT THE CORRELATIONS AMONG DERIVATIVES THE GROUPS OF DERIVATIVES WITH CORRELATIONS WILL BE UPDATED THE BETA VALUES FOR EACH DERIV WILL BE SET TO 1.0 PHASE-AVERAGED RESIDUALS WILL BE USED FOR PHASING TYPE OF REFINEMENT SELECTED: UNPHASED ORIGIN-REMOVED PATTERSON REFINEMENT ONLY Bayesian correlated MAD phasing will be used with wavelength 2 as the reference wavelength. RESOLUTION LIMITS IN ANGSTROMS: 2.100 20.000 MINIMUM RATIO OF FDER TO RMS LACK-OF-CLOSURE FOR INCLUSION IN REFINEMENT OR PHASING= 0.000 MINIMUM NATIVE F: 0.000 MINIMUM FIGURE OF MERIT FOR PHASED REFINEMENT: 0.000 MINIMUM ALLOWED ISOTROPIC B: 0.000 PARAMETER SHIFTS GREATER THAN 0.0000 TIMES SIGMA WILL BE SCALED BY 0.5000 MINIMUM RATIO OF FNAT/SIGMA OR FDER/SIGMA TO INCLUDE: 1.000 NUMBER OF REFINEMENT CYCLES IS 2 DERIVATIVES REFINED DURING THESE CYCLES ARE : 0 0 TYPE OF OUTPUT SELECTED IS: +10 COLUMNS OF HENDRICKSON-LATTMAN COEFFICIENTS 1 INPUT data FILE WITH 12 COLUMNS IS: mad_fpfm.scl COLUMN 0 : mad_fpfm.scl Fnat,sig,(F+,sig,F-,sig)n COLUMN 1 : F+ from separateano Wavelength # 1 ! a label for this wavelengt COLUMN 2 : sig of F+ Wavelength # 1 ! a label for this wavelengt COLUMN 3 : F- from separateano Wavelength # 1 ! a label for this wavelengt COLUMN 4 : sig of F- Wavelength # 1 ! a label for this wavelengt COLUMN 5 : F+ from separateano set 2 COLUMN 6 : sig of F+ set 2 COLUMN 7 : F- from separateano set 2 COLUMN 8 : sig of F- set 2 COLUMN 9 : F+ from separateano set 3 COLUMN 10 : sig of F+ set 3 COLUMN 11 : F- from separateano set 3 COLUMN 12 : sig of F- set 3 DERIVATIVE INFORMATION FOR 3 COMPOUNDS COMPOUND 1 TEST REFINEMENT LAMBDA 3 (ANO ONLY) COLUMNS FOR F+, SIGMA, F-, SIGMA 1 2 3 4 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE ONLY ANO DIFFERENCES WILL BE USED IN REFINEMENT AND PHASING FOR THIS DERIVATIVE. AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 NO PARAMETERS REFINED FOR ATOM LAM1 WITH ZERO OCCUPANCY COMPOUND 2 set 2 COLUMNS FOR F+, SIGMA, F-, SIGMA 5 6 7 8 THIS DERIVATIVE WILL BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 COMPOUND 3 set 3 COLUMNS FOR F+, SIGMA, F-, SIGMA 9 10 11 12 THIS DERIVATIVE WILL NOT BE USED IN PHASING ANOMALOUS DIFFERENCES WILL BE USED IN PHASING FOR THIS DERIVATIVE AFTER OVERALL SCALING OBSERVED STRUCTURE FACTORS AND SIGMAS WILL BE DIVIDED BY : 1.000*EXP( 0.000*(SIN theta/LAMBDA)**2 ) THEN SIGMAS WILL BE MULTIPLIED BY 1.000 NO PARAMETERS REFINED FOR ATOM LAM3 WITH ZERO OCCUPANCY CARRYING OUT STANDARD REFINEMENT Total of 2 cycles will be done Derivs refined will be 0 0 SUMMARY OF RESULTS ON FINAL CYCLE: NUMBER OF REFLECTIONS READ = 12490 NUMBER OF F .GT. FMIN = 12490 NUMBER OF F IN RES. LIMITS = 12490 NUMBER OF F .GT. MIN = 12441 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 459 495 537 481 523 620 813 1180 2156 5224 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 7.31 4.70 3.70 3.15 2.79 2.52 2.33 2.17 N: 12488 649 1044 1325 1526 1747 1903 2064 2230 MEAN FIG MERIT: 0.74 0.84 0.75 0.75 0.76 0.77 0.76 0.71 0.66 RMS ANOMALOUS FH/E [f" PART OF FH / RMS ANO ERROR]: LAMBDA: 1 1.7 2.2 1.9 1.7 1.9 1.8 1.6 1.3 1.1 LAMBDA: 2 1.8 2.4 2.0 1.9 2.0 2.0 1.6 1.4 1.2 LAMBDA: 3 1.2 1.6 1.1 1.2 1.3 1.4 1.3 1.0 0.8 RMS DISPERSIVE FH/E [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]: L1 VS L2: 0.8 1.2 1.0 1.0 1.0 0.9 0.7 0.6 0.5 L1 VS L3: 1.3 1.8 1.3 1.3 1.4 1.4 1.3 1.0 0.9 L2 VS L3: 0.9 1.2 0.9 0.9 0.9 0.9 0.8 0.7 0.6 RMS ANOMALOUS FH [f" PART OF FH] AS % of F: LAMBDA: 1 5.2 6.4 4.4 4.5 5.1 6.0 6.5 6.1 5.9 LAMBDA: 2 4.5 5.6 3.8 3.9 4.5 5.3 5.7 5.4 5.1 LAMBDA: 3 3.2 3.9 2.6 2.7 3.1 3.7 3.9 3.8 3.6 RMS DISPERSIVE FH [Delta-f-prime PART OF FH] AS % of F: L1 VS L2: 2.2 2.8 1.9 1.9 2.2 2.6 2.8 2.6 2.5 L1 VS L3: 5.1 6.3 4.2 4.4 5.0 5.8 6.3 5.9 5.6 L2 VS L3: 2.8 3.5 2.4 2.5 2.8 3.3 3.5 3.3 3.2 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: LAMBDA: 1 3.1 2.9 2.3 2.7 2.6 3.3 4.0 4.6 5.6 LAMBDA: 2 2.5 2.4 1.9 2.0 2.2 2.7 3.5 3.8 4.3 LAMBDA: 3 2.7 2.4 2.3 2.4 2.4 2.7 3.1 3.7 4.3 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: L1 VS L2: 2.6 2.3 1.8 1.9 2.2 2.9 3.7 4.4 5.4 L1 VS L3: 3.9 3.6 3.2 3.3 3.7 4.3 4.9 5.7 6.5 L2 VS L3: 3.3 2.9 2.6 2.7 3.2 3.6 4.2 4.8 5.5 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%): LAMBDA: 1 3.0 2.9 2.5 2.7 2.9 3.3 3.9 3.9 4.1 LAMBDA: 2 2.6 2.5 2.2 2.3 2.5 2.9 3.4 3.5 3.7 LAMBDA: 3 1.8 1.7 1.5 1.6 1.8 2.0 2.4 2.4 2.6 RMS F BY WAVELENGTH: LAMBDA: 1 372.8 518.9 668.8 565.9 414.4 290.0 230.2 213.6 190.2 LAMBDA: 2 371.0 522.1 668.8 568.6 412.7 288.9 228.2 211.2 188.0 LAMBDA: 3 371.2 524.1 670.6 566.8 410.8 287.4 227.5 210.2 187.2 PARAMETER SHIFTS FOR DERIV 2 : set 2 SCALE FACTOR OVERALL B CURRENT VALUES: 1.0000 0.0000 SITE ATOM OCCUP X Y Z B CURRENT VALUES: 1 Se 1.1321 0.3871 0.3200 0.0117 20.4011 CURRENT VALUES: 2 Se 1.1228 0.3340 0.2059 0.4184 29.9320 CURRENT VALUES: 3 Se 1.1756 0.3147 0.2370 0.4840 23.3759 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 15.6491604 Derivative 2 with 3 sites. Overall scale = 1. and overall b of 0. 0.38706857 0.320016772 0.0116999745 1.13212991 20.4011478 0.33395344 0.205904245 0.418448359 1.12277389 29.932045 0.3146891 0.237041622 0.483980983 1.17560256 23.375946 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 2 1 0.387 0.320 0.012 4 0.386 0.320 0.012 0.15 2 0.334 0.206 0.418 3 0.333 0.206 0.421 0.12 3 0.315 0.237 0.484 2 0.312 0.238 0.483 0.28 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 0 0 2 3 0 3 0 0 All sites in this solution are contained in check soln