------------------------ 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 2.09 of 02-Apr-2005 / Size = 6) Tom Terwilliger, Los Alamos National Laboratory, "terwilliger@LANL.gov" Dataset title: SOLVE 08-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 = 440464.3 ... Scale factor = 0.4449850 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 0 0.0 2 4.500 317 0 0.0 3 4.200 120 0 0.0 4 3.975 120 17 14.2 5 3.750 155 154 99.4 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 1042 57.2 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 R scale SIGNAL NOISE S/N 1 6.000 0 0.000 0.000 0.000 0.00 0.00 0.00 2 4.500 0 0.000 0.000 0.000 0.00 0.00 0.00 3 4.200 0 0.000 0.000 0.000 0.00 0.00 0.00 4 3.975 17 195.016 0.205 0.983 39.51 32.33 1.22 5 3.750 153 231.026 0.190 0.994 43.75 36.75 1.19 6 3.600 111 209.183 0.198 0.992 41.67 32.39 1.29 7 3.450 143 170.781 0.252 0.999 43.65 27.58 1.58 8 3.300 172 180.269 0.218 0.998 38.64 28.79 1.34 9 3.150 190 172.200 0.206 0.998 36.13 26.52 1.36 10 3.000 254 158.512 0.199 0.999 31.17 25.13 1.24 Total: 1040 182.971 0.208 0.997 38.44 29.19 1.32 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 6.000 238 314.223 0.265 0.999 89.08 51.96 1.71 2 4.500 316 280.927 0.224 1.000 66.42 44.28 1.50 3 4.200 119 269.513 0.210 0.996 57.77 42.41 1.36 4 3.975 120 241.903 0.240 0.998 61.43 38.12 1.61 5 3.750 154 234.726 0.238 1.002 58.53 37.16 1.57 6 3.600 112 210.333 0.236 0.994 51.43 32.32 1.59 7 3.450 143 170.781 0.238 1.000 42.63 27.27 1.56 8 3.300 171 178.917 0.248 0.997 47.01 28.79 1.63 9 3.150 189 172.456 0.232 0.997 42.39 26.81 1.58 10 3.000 252 157.994 0.257 1.003 43.14 25.17 1.71 Total: 1814 227.006 0.240 0.999 59.41 37.30 1.59 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 0 0.000 0.000 0.000 0.00 0.00 0.00 2 4.500 0 0.000 0.000 0.000 0.00 0.00 0.00 3 4.200 0 0.000 0.000 0.000 0.00 0.00 0.00 4 3.975 16 172.767 0.130 1.010 0.00 32.65 0.00 5 3.750 148 228.107 0.128 1.006 0.00 40.23 0.00 6 3.600 108 199.183 0.128 1.005 0.00 35.38 0.00 7 3.450 140 172.896 0.148 1.003 16.44 29.56 0.56 8 3.300 168 176.979 0.133 1.001 0.00 31.63 0.00 9 3.150 186 163.771 0.141 1.002 11.42 28.92 0.39 10 3.000 246 152.065 0.132 1.000 0.00 26.93 0.00 Total: 1012 177.711 0.134 1.003 6.39 31.69 0.15 Recommended resolution cut-off = 3.00 anomalous differences deriv 2 Differences by shell: shell dmin nobs Fbar R scale SIGNAL NOISE S/N 1 6.000 233 303.943 0.141 1.002 17.34 57.37 0.30 2 4.500 308 274.102 0.130 1.005 0.00 49.65 0.00 3 4.200 114 253.899 0.108 1.001 0.00 45.51 0.00 4 3.975 119 244.065 0.121 1.002 0.00 43.92 0.00 5 3.750 149 227.131 0.131 0.999 0.00 40.83 0.00 6 3.600 111 204.313 0.128 1.000 0.00 36.31 0.00 7 3.450 142 170.840 0.140 0.999 4.05 31.01 0.13 8 3.300 164 173.636 0.129 1.001 0.00 31.28 0.00 9 3.150 186 164.302 0.120 0.999 0.00 30.04 0.00 10 3.000 247 155.606 0.146 1.000 7.54 28.43 0.27 Total: 1773 220.802 0.131 1.001 0.00 41.48 0.09 Recommended resolution cut-off = 4.50 Script file suitable for running SOLVE written to: solve_mir.script