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: 18 Space group name from file name is: p21212 The fft containing the asymmetric unit of the map runs from: 0 to 71 in x, where the cell translation is 72 0 to 36 in y, where the cell translation is 72 0 to 36 in z, where the cell translation is 72 You may wish to include in your "solve.setup" file the following line: FFTGRID 0 71 72 0 36 72 0 36 72 The EZD map file containing the output map runs from: 0 to 71 in x, where the cell translation is 72 0 to 36 in y, where the cell translation is 72 0 to 36 in z, where the cell translation is 72 You may wish to include in your "solve.setup" file the following line: EZDGRID 0 71 0 36 0 36 The patterson containing the asymmetric unit of the map runs from: 0 to 36 in x, where the cell translation is 72 0 to 36 in y, where the cell translation is 72 0 to 36 in z, where the cell translation is 72 You may wish to include in your "solve.setup" file the following line: PATTGRID 0 36 72 0 36 72 0 36 72 Rescaling standard dataset to put it on approximate absolute scale. NRES = 80; expected = 39200.00 ; observed in lowest resolution shell = 320776.3 ... Scale factor = 0.1222035 -------------------------------------------------- *** 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 > 2.000000 * sigma) set 1 with 2 se atoms, lambda 1 Reflections observed: Possible Found % complete shell dmin 1 6.000 515 511 99.2 2 4.500 682 675 99.0 3 4.200 263 260 98.9 4 3.975 257 255 99.2 5 3.750 305 301 98.7 6 3.600 267 264 98.9 7 3.450 307 306 99.7 8 3.300 354 350 98.9 9 3.150 416 410 98.6 10 3.000 511 506 99.0 total 3877 3838 99.0 Completeness of dataset 2 ( F > 2.000000 * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 6.000 515 510 99.0 2 4.500 682 673 98.7 3 4.200 263 260 98.9 4 3.975 257 254 98.8 5 3.750 305 301 98.7 6 3.600 267 261 97.8 7 3.450 307 300 97.7 8 3.300 354 346 97.7 9 3.150 416 413 99.3 10 3.000 511 502 98.2 total 3877 3820 98.5 Completeness of dataset 3 ( F > 2.000000 * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 6.000 515 512 99.4 2 4.500 682 677 99.3 3 4.200 263 262 99.6 4 3.975 257 254 98.8 5 3.750 305 302 99.0 6 3.600 267 262 98.1 7 3.450 307 305 99.3 8 3.300 354 350 98.9 9 3.150 416 413 99.3 10 3.000 511 504 98.6 total 3877 3841 99.1 ** R-factors for F-bar data dispersive differences ** Dispersive differences lambda 2 - lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 500 126.019 3.242 0.026 0.999 0.985 1.009 2 4.500 659 107.954 2.833 0.026 1.001 0.987 1.014 3 4.200 255 94.206 2.581 0.027 1.001 0.988 1.011 4 3.975 248 86.493 2.551 0.029 1.001 0.990 1.007 5 3.750 296 81.898 2.243 0.027 1.000 0.991 1.008 6 3.600 255 72.046 2.107 0.029 1.000 0.987 1.011 7 3.450 296 67.109 2.015 0.030 1.000 0.988 1.014 8 3.300 338 65.868 1.970 0.030 1.000 0.984 1.010 9 3.150 406 62.434 1.851 0.030 1.000 0.985 1.013 10 3.000 494 59.520 1.974 0.033 1.000 0.985 1.012 Total: 3747 85.166 2.394 0.028 1.000 Dispersive differences lambda 3 - lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 507 129.912 7.620 0.059 0.999 0.970 1.019 2 4.500 667 109.129 6.333 0.058 1.001 0.975 1.029 3 4.200 259 96.142 5.412 0.056 1.001 0.978 1.022 4 3.975 250 88.137 5.268 0.060 1.000 0.980 1.017 5 3.750 296 82.260 4.958 0.060 1.000 0.979 1.020 6 3.600 258 73.194 4.774 0.065 0.999 0.973 1.016 7 3.450 303 69.499 4.703 0.068 0.999 0.975 1.031 8 3.300 345 66.934 4.432 0.066 0.999 0.978 1.023 9 3.150 406 62.620 4.357 0.070 0.999 0.978 1.024 10 3.000 499 60.283 4.323 0.072 1.000 0.972 1.038 Total: 3790 86.670 5.379 0.062 1.000 Dispersive differences lambda 3 - lambda 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 504 128.746 5.657 0.044 0.999 0.976 1.016 2 4.500 665 108.575 4.665 0.043 1.001 0.983 1.021 3 4.200 259 95.682 3.930 0.041 1.001 0.988 1.013 4 3.975 251 88.741 3.728 0.042 1.000 0.985 1.013 5 3.750 299 82.524 3.783 0.046 1.000 0.988 1.017 6 3.600 257 73.372 3.324 0.045 0.999 0.984 1.014 7 3.450 299 68.585 3.467 0.051 0.999 0.984 1.016 8 3.300 342 66.409 3.089 0.047 0.999 0.985 1.016 9 3.150 409 62.715 3.052 0.049 0.999 0.983 1.017 10 3.000 497 60.236 3.050 0.051 0.999 0.973 1.025 Total: 3782 86.326 3.900 0.045 1.000 anomalous differences lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 498 125.666 5.310 0.042 1.000 0.976 1.017 2 4.500 668 109.417 4.915 0.045 1.000 0.981 1.014 3 4.200 258 96.109 4.246 0.044 1.000 0.979 1.011 4 3.975 251 87.116 4.276 0.049 0.999 0.981 1.013 5 3.750 299 82.629 4.318 0.052 0.999 0.982 1.013 6 3.600 263 73.684 3.831 0.052 0.999 0.985 1.016 7 3.450 305 69.652 3.542 0.051 0.999 0.984 1.014 8 3.300 349 67.474 3.502 0.052 1.000 0.983 1.016 9 3.150 407 62.057 3.311 0.053 1.001 0.981 1.023 10 3.000 502 60.447 3.107 0.051 1.001 0.976 1.028 Total: 3800 86.004 4.107 0.048 1.000 anomalous differences lambda 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 506 128.643 6.709 0.052 1.000 0.979 1.027 2 4.500 670 109.153 6.604 0.061 1.000 0.975 1.024 3 4.200 260 96.028 6.626 0.069 1.000 0.972 1.020 4 3.975 253 87.902 5.995 0.068 1.000 0.970 1.023 5 3.750 301 83.200 6.177 0.074 1.000 0.971 1.021 6 3.600 260 73.799 5.113 0.069 1.000 0.978 1.027 7 3.450 299 68.536 4.924 0.072 1.000 0.979 1.027 8 3.300 346 67.095 4.997 0.074 1.001 0.975 1.028 9 3.150 412 62.809 5.042 0.080 1.000 0.972 1.030 10 3.000 499 60.267 4.441 0.074 1.000 0.951 1.035 Total: 3806 86.527 5.713 0.066 1.000 anomalous differences lambda 3 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 6.000 504 127.519 5.407 0.042 1.000 0.980 1.015 2 4.500 668 107.886 4.936 0.046 1.000 0.982 1.014 3 4.200 257 94.112 4.701 0.050 1.000 0.981 1.013 4 3.975 250 87.951 4.410 0.050 1.000 0.979 1.016 5 3.750 299 82.694 4.626 0.056 1.000 0.984 1.016 6 3.600 259 73.643 3.948 0.054 1.000 0.981 1.020 7 3.450 304 69.721 3.923 0.056 1.000 0.981 1.022 8 3.300 348 66.815 3.712 0.056 1.000 0.983 1.026 9 3.150 409 61.994 3.743 0.060 1.000 0.978 1.026 10 3.000 502 60.476 3.466 0.057 1.000 0.972 1.028 Total: 3800 85.914 4.340 0.051 1.000 ANALYZE_MAD: Run MADMRG and MADBST on MAD data to get ready for SOLVE Form factors at lambda = 0.9782 f-prime = -9.00 f" = 3.50 Form factors at lambda = 0.9779 f-prime = -8.00 f" = 4.50 Form factors at lambda = 0.8856 f-prime = -2.50 f" = 3.00 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 6.00 0.62 0.56 0.68 4.50 0.66 0.58 0.72 4.20 0.66 0.58 0.75 3.98 0.67 0.59 0.74 3.75 0.77 0.70 0.76 3.60 0.75 0.67 0.74 3.45 0.77 0.69 0.82 3.30 0.74 0.68 0.74 3.15 0.76 0.72 0.78 3.00 0.77 0.70 0.77 ALL 0.70 0.62 0.74 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9782 f-prime = -9.47 f" = 3.17 Form factors at lambda = 0.9779 f-prime = -7.58 f" = 5.07 Form factors at lambda = 0.8856 f-prime = -3.73 f" = 3.42 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: 2 (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 0.440 0.160 0.380 2 0.230 0.450 0.165 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 0.4209047 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 0.1724234 +/- 0.1053972 For this map the correlation of r.m.s. density in neighboring boxes is 0.4430691 The correlation coefficient is used here in scoring. ****** 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 0.229 0.451 0.167 80.045 2 0.438 0.160 0.382 83.347 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 -0.458 -0.903 0.000 11008.5 12814.4 2 2 0.042 0.500 -0.333 11626.7 12814.4 2 3 0.500 -0.403 -0.333 10848.0 12814.4 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.208 -0.292 0.215 11060.1 6671.49 1 2 -0.667 -0.611 0.215 10864.9 6671.49 1 3 -0.167 0.208 -0.549 11066.8 6671.49 1 4 0.708 -0.111 -0.549 12848.8 6671.49 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.875 -0.319 0.000 11481.2 13893.4 2 2 -0.375 0.500 -0.764 12810.5 13893.4 2 3 0.500 0.181 -0.764 12695.0 13893.4 2 Overall quality of this Patterson soln = 20332.8 Overall quality of the fit to patterson = 3.18075 Avg normalized peak height = 6130.59 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 0.450 0.165 0.569 18.975 18.80 2 0.440 0.160 0.379 0.656 26.181 20.63 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 5.38 2.20 10.2 2.21 Cross-validation Fourier: 19.6 8.17 32.9 1.63 NatFourier CCx100: 17.2 10.5 44.3 2.57 Mean figure of meritx100: 0.000E+00 8.45 80.5 9.52 Correction for Z-scores: -4.24 Overall Z-score value: 11.7 ****** 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: 1.160 +/- 0.090 Delta f-prime based on input f-prime values: 1.891 New estimate of delta f-prime: 2.194 +/- 0.171 with sign of: 1. and Z of 42.5 Refining iso occupancies for iso diffs lambda 3 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.035 +/- 0.014 Delta f-prime based on input f-prime values: 5.739 New estimate of delta f-prime: 5.938 +/- 0.083 with sign of: 1. and Z of 55.8 Refining iso occupancies for iso diffs lambda 3 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.010 +/- 0.002 Delta f-prime based on input f-prime values: 3.849 New estimate of delta f-prime: 3.886 +/- 0.008 with sign of: 1. and Z of 51.9 Refining ano occupancies for ano diffs lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.841 +/- 0.017 f" value based on input values: 3.168 New estimate of f": 2.664 +/- 0.054 Refining ano occupancies for ano diffs lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 0.834 +/- 0.008 f" value based on input values: 5.070 New estimate of f": 4.231 +/- 0.042 Refining ano occupancies for ano diffs lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 0.873 +/- 0.017 f" value based on input values: 3.422 New estimate of f": 2.987 +/- 0.057 Fitting f-prime values. Restraints: Lambda Target f-prime final f-prime weight 1 -9.470 -9.705 0.001 2 -7.579 -7.574 0.001 3 -3.730 -3.730 0.001 Delta-fprime targets: Lambda i j target delta-fprime final delta-fprime wgt 2 1 2.194 2.131 42.49 3 1 5.938 5.974 55.80 3 2 3.886 3.844 51.94 Residual for restraints: 0.74346E-02 Residual for targets: 0.58019 Final refined values of f-prime and f" Wavelength ------- f-prime -------- --------f"-------------- last refinement Refined last refinement Refined 1 -9.470 -9.705 3.168 2.664 2 -7.579 -7.574 5.070 4.231 3 -3.730 -3.730 3.422 2.987 *** Done with re-estimation of scattering factors *** HEAVY: Refine heavy atom parameters File title: CRYSTALLOGRAPHIC PARAMETERS A = 60.00 B = 60.00 C = 50.00 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: 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 12 COLUMNS IS: mad_fpfm.scl COLUMN 0 : mad_fpfm.scl Fnat,sig,(F+,sig,F-,sig)n COLUMN 1 : F from I_TO_F set 1 with 2 se atoms, lambda 1 COLUMN 2 : SIGMA of F set 1 with 2 se atoms, lambda 1 COLUMN 3 : F from I_TO_F set 1 with 2 se atoms, lambda 1 COLUMN 4 : SIGMA of F set 1 with 2 se atoms, lambda 1 COLUMN 5 : F from I_TO_F set 2 COLUMN 6 : SIGMA of F set 2 COLUMN 7 : F from I_TO_F set 2 COLUMN 8 : SIGMA of F set 2 COLUMN 9 : F from I_TO_F set 3 COLUMN 10 : SIGMA of F set 3 COLUMN 11 : F from I_TO_F set 3 COLUMN 12 : SIGMA 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 = 3875 NUMBER OF F .GT. FMIN = 3875 NUMBER OF F IN RES. LIMITS = 3873 NUMBER OF F .GT. MIN = 3846 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 95 83 90 90 95 109 136 235 472 2468 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.91 6.56 5.22 4.46 3.96 3.60 3.32 3.09 N: 3873 231 344 416 469 538 598 627 650 MEAN FIG MERIT: 0.84 0.79 0.86 0.81 0.83 0.82 0.86 0.85 0.85 RMS ANOMALOUS FH/E [f" PART OF FH / RMS ANO ERROR]: LAMBDA: 1 1.2 0.9 1.2 1.1 1.1 1.2 1.4 1.4 1.4 LAMBDA: 2 1.8 1.5 2.0 1.8 1.7 1.9 2.0 1.7 1.9 LAMBDA: 3 1.3 1.0 1.2 1.3 1.3 1.4 1.5 1.3 1.4 RMS DISPERSIVE FH/E [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]: L1 VS L2: 0.7 0.7 0.8 0.7 0.7 0.8 0.8 0.9 0.8 L1 VS L3: 1.8 1.6 1.9 1.7 1.6 1.7 1.9 1.9 1.8 L2 VS L3: 1.2 1.0 1.3 1.1 1.1 1.3 1.3 1.3 1.3 RMS ANOMALOUS FH [f" PART OF FH] AS % of F: LAMBDA: 1 3.1 2.3 3.2 2.9 2.9 3.3 3.5 3.6 3.6 LAMBDA: 2 5.0 3.7 5.1 4.6 4.7 5.2 5.6 5.7 5.7 LAMBDA: 3 3.5 2.6 3.6 3.2 3.3 3.6 3.9 4.0 4.0 RMS DISPERSIVE FH [Delta-f-prime PART OF FH] AS % of F: L1 VS L2: 2.5 1.8 2.6 2.3 2.3 2.7 2.8 2.9 2.9 L1 VS L3: 6.9 5.1 7.3 6.6 6.5 7.5 7.8 8.0 8.2 L2 VS L3: 4.5 3.3 4.7 4.3 4.2 4.8 5.0 5.2 5.3 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: LAMBDA: 1 2.7 2.6 2.6 2.7 2.7 2.8 2.6 2.6 2.6 LAMBDA: 2 2.8 2.5 2.5 2.5 2.8 2.8 2.7 3.3 3.1 LAMBDA: 3 2.7 2.5 2.9 2.5 2.6 2.6 2.6 3.0 2.8 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: L1 VS L2: 3.3 2.8 3.4 3.6 3.3 3.6 3.4 3.3 3.5 L1 VS L3: 4.0 3.1 3.9 3.9 4.1 4.4 4.1 4.2 4.6 L2 VS L3: 3.6 3.2 3.5 3.7 3.7 3.7 3.8 3.8 4.1 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%): LAMBDA: 1 0.8 0.2 0.7 0.8 0.7 1.0 0.9 1.2 1.2 LAMBDA: 2 1.3 0.3 1.1 1.2 1.1 1.5 1.5 2.0 1.9 LAMBDA: 3 0.9 0.2 0.8 0.9 0.8 1.1 1.0 1.4 1.3 RMS F BY WAVELENGTH: LAMBDA: 1 102.5 190.5 124.8 128.8 117.2 96.7 84.1 77.0 69.4 LAMBDA: 2 102.2 189.2 125.2 127.3 117.3 97.1 83.3 76.8 69.2 LAMBDA: 3 103.0 192.0 124.2 128.8 117.9 98.2 84.2 77.0 69.7 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 LAM2 0.5692 0.2302 0.4500 0.1649 18.9750 CURRENT VALUES: 2 LAM2 0.6556 0.4396 0.1602 0.3793 26.1809 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 11.68010 Derivative 2 with 2 sites. Overall scale = 1.000000 and overall b of 0.0000000E+00 0.2301757 0.4499801 0.1649395 0.5691685 18.97496 0.4395665 0.1601864 0.3792972 0.6555596 26.18085 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 2 1 0.230 0.450 0.165 2 0.230 0.450 0.165 0.01 2 0.440 0.160 0.379 1 0.440 0.160 0.380 0.05 Comparison of this solution with check solution: Number of sites in this solution matching check= 2 ... and number not matching = 0 by derivative, this is... Deriv nsame ndifferent 1 0 0 2 2 0 3 0 0 All sites in this solution are contained in check soln