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" Dataset title: armadillo repeat of beta catenin 4-wavelength MAD data Space group number is: 20 Space group name from file name is: c2221 The fft containing the asymmetric unit of the map runs from: 0 to 71 in x, where the cell translation is 72 0 to 71 in y, where the cell translation is 144 0 to 54 in z, where the cell translation is 216 You may wish to include in your "solve.setup" file the following line: FFTGRID 0 71 72 0 71 144 0 54 216 The EZD map file containing the output map runs from: 0 to 71 in x, where the cell translation is 72 0 to 71 in y, where the cell translation is 144 0 to 54 in z, where the cell translation is 216 You may wish to include in your "solve.setup" file the following line: EZDGRID 0 71 0 71 0 54 The patterson containing the asymmetric unit of the map runs from: 0 to 36 in x, where the cell translation is 72 0 to 72 in y, where the cell translation is 144 0 to 108 in z, where the cell translation is 216 You may wish to include in your "solve.setup" file the following line: PATTGRID 0 36 72 0 72 144 0 108 216 Rescaling standard dataset to put it on approximate absolute scale. NRES = 700; expected = 1372000. ; observed in lowest resolution shell = 130033.9 ... Scale factor = 10.55110 -------------------------------------------------- *** Analysis of this scaled MAD data set *** Fbar,sigma,Delano,sigma for 4 wavelengths written to: mad_fbar.scl F+,sigma,F-,sigma for 4 wavelengths written to: mad_fpfm.scl ** Completeness of Fbar data at each wavelength: ** Completeness of dataset 1 ( F > 2.000000 * sigma) Wavelength # 1 ! a label for this wavelength Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2172 97.7 2 4.050 2978 2940 98.7 3 3.780 1168 1144 97.9 4 3.578 1128 1108 98.2 5 3.375 1402 1364 97.3 6 3.240 1156 1103 95.4 7 3.105 1357 1295 95.4 8 2.970 1588 1475 92.9 9 2.835 1909 1775 93.0 10 2.700 2307 2044 88.6 total 17217 16420 95.4 Completeness of dataset 2 ( F > 2.000000 * sigma) set 2 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2186 98.3 2 4.050 2978 2943 98.8 3 3.780 1168 1155 98.9 4 3.578 1128 1110 98.4 5 3.375 1402 1361 97.1 6 3.240 1156 1114 96.4 7 3.105 1357 1295 95.4 8 2.970 1588 1502 94.6 9 2.835 1909 1772 92.8 10 2.700 2307 2056 89.1 total 17217 16494 95.8 Completeness of dataset 3 ( F > 2.000000 * sigma) set 3 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2190 98.5 2 4.050 2978 2935 98.6 3 3.780 1168 1149 98.4 4 3.578 1128 1112 98.6 5 3.375 1402 1364 97.3 6 3.240 1156 1115 96.5 7 3.105 1357 1292 95.2 8 2.970 1588 1496 94.2 9 2.835 1909 1777 93.1 10 2.700 2307 2076 90.0 total 17217 16506 95.9 Completeness of dataset 4 ( F > 2.000000 * sigma) set 4 Reflections observed: Possible Found % complete shell dmin 1 5.400 2224 2183 98.2 2 4.050 2978 2941 98.8 3 3.780 1168 1154 98.8 4 3.578 1128 1109 98.3 5 3.375 1402 1368 97.6 6 3.240 1156 1119 96.8 7 3.105 1357 1310 96.5 8 2.970 1588 1514 95.3 9 2.835 1909 1799 94.2 10 2.700 2307 2127 92.2 total 17217 16624 96.6 ** 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 5.400 2139 812.574 44.259 0.054 1.000 0.973 1.033 2 4.050 2892 829.229 32.385 0.039 1.000 0.972 1.023 3 3.780 1127 875.984 28.597 0.033 1.000 0.982 1.020 4 3.578 1092 781.352 27.599 0.035 1.001 0.983 1.021 5 3.375 1332 652.861 26.443 0.041 1.000 0.977 1.025 6 3.240 1069 582.934 25.169 0.043 1.000 0.971 1.024 7 3.105 1262 538.004 24.924 0.046 0.999 0.970 1.027 8 2.970 1422 497.356 23.121 0.046 1.000 0.965 1.022 9 2.835 1708 444.620 23.269 0.052 1.000 0.966 1.029 10 2.700 1940 403.453 23.695 0.059 1.000 0.975 1.031 Total: 15983 650.552 28.960 0.045 1.000 Dispersive differences lambda 3 - lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 2146 813.417 50.270 0.062 1.001 0.969 1.040 2 4.050 2897 831.723 35.931 0.043 0.999 0.968 1.028 3 3.780 1125 876.579 31.484 0.036 1.000 0.982 1.025 4 3.578 1092 776.229 30.431 0.039 1.001 0.984 1.021 5 3.375 1336 652.820 28.533 0.044 1.000 0.976 1.022 6 3.240 1078 582.849 26.952 0.046 1.000 0.973 1.033 7 3.105 1261 539.646 26.251 0.049 1.000 0.969 1.026 8 2.970 1431 494.814 25.590 0.052 1.000 0.966 1.026 9 2.835 1704 443.661 24.066 0.054 1.000 0.967 1.043 10 2.700 1949 401.771 24.304 0.060 1.000 0.962 1.038 Total: 16019 650.290 31.581 0.049 1.000 Dispersive differences lambda 4 - lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 2098 777.466 11.392 0.015 0.999 0.989 1.011 2 4.050 2869 819.899 11.587 0.014 1.000 0.989 1.010 3 3.780 1117 870.976 12.287 0.014 1.000 0.992 1.008 4 3.578 1081 779.534 12.707 0.016 1.001 0.988 1.011 5 3.375 1324 649.238 13.793 0.021 1.000 0.982 1.013 6 3.240 1070 585.250 13.879 0.024 1.000 0.984 1.014 7 3.105 1262 538.894 14.523 0.027 1.000 0.984 1.012 8 2.970 1428 495.214 13.931 0.028 1.000 0.978 1.027 9 2.835 1703 443.186 14.925 0.034 1.000 0.977 1.028 10 2.700 1956 400.727 15.944 0.040 0.999 0.973 1.025 Total: 15908 641.853 13.361 0.021 1.000 Dispersive differences lambda 3 - lambda 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 2140 810.802 12.071 0.015 1.000 0.988 1.011 2 4.050 2877 830.723 11.262 0.014 1.000 0.991 1.009 3 3.780 1131 875.975 10.682 0.012 1.000 0.993 1.009 4 3.578 1084 777.618 11.160 0.014 1.000 0.991 1.011 5 3.375 1324 653.556 12.140 0.019 1.000 0.990 1.012 6 3.240 1077 584.833 12.388 0.021 1.000 0.986 1.017 7 3.105 1248 540.193 13.755 0.025 1.000 0.982 1.013 8 2.970 1440 494.607 14.157 0.029 1.000 0.979 1.019 9 2.835 1691 446.066 13.905 0.031 1.000 0.981 1.018 10 2.700 1955 399.882 14.806 0.037 1.000 0.982 1.020 Total: 15967 649.866 12.641 0.019 1.000 Dispersive differences lambda 4 - lambda 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 2146 801.509 42.227 0.053 0.999 0.967 1.027 2 4.050 2893 824.285 30.584 0.037 1.000 0.977 1.027 3 3.780 1132 867.043 26.307 0.030 1.001 0.980 1.020 4 3.578 1089 777.728 25.284 0.033 1.000 0.983 1.022 5 3.375 1333 647.342 23.796 0.037 1.000 0.984 1.019 6 3.240 1087 582.968 22.744 0.039 1.000 0.976 1.020 7 3.105 1269 533.869 22.002 0.041 1.000 0.969 1.021 8 2.970 1452 490.317 21.369 0.044 1.000 0.973 1.030 9 2.835 1717 442.450 20.899 0.047 0.999 0.961 1.024 10 2.700 1974 397.533 20.814 0.052 0.999 0.965 1.029 Total: 16092 644.020 26.645 0.041 1.000 Dispersive differences lambda 4 - lambda 3 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 2150 799.597 47.912 0.060 0.999 0.962 1.032 2 4.050 2892 826.663 34.038 0.041 1.000 0.973 1.032 3 3.780 1127 868.037 28.989 0.033 1.000 0.978 1.021 4 3.578 1093 774.339 28.659 0.037 1.000 0.984 1.020 5 3.375 1334 647.126 25.491 0.039 1.000 0.981 1.024 6 3.240 1091 582.749 24.239 0.042 1.000 0.974 1.025 7 3.105 1265 536.279 23.478 0.044 1.000 0.975 1.020 8 2.970 1453 487.898 22.673 0.046 1.000 0.974 1.025 9 2.835 1724 439.031 21.997 0.050 1.000 0.967 1.028 10 2.700 1998 395.351 21.633 0.055 0.999 0.972 1.033 Total: 16127 642.874 29.124 0.045 1.000 anomalous differences lambda 1 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 1725 804.582 41.243 0.051 1.000 0.970 1.027 2 4.050 2560 838.057 33.665 0.040 1.000 0.977 1.019 3 3.780 1008 879.986 30.397 0.035 1.000 0.981 1.021 4 3.578 992 782.316 31.066 0.040 1.000 0.980 1.021 5 3.375 1217 658.406 29.916 0.045 1.000 0.974 1.027 6 3.240 1004 575.500 29.817 0.052 1.001 0.977 1.029 7 3.105 1161 534.482 29.696 0.056 1.000 0.973 1.032 8 2.970 1343 491.863 28.218 0.057 1.000 0.971 1.031 9 2.835 1621 435.169 29.469 0.068 1.000 0.966 1.032 10 2.700 1878 393.954 30.165 0.077 1.000 0.949 1.040 Total: 14509 641.109 31.837 0.050 1.000 anomalous differences lambda 2 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 1740 803.659 66.878 0.083 1.001 0.959 1.051 2 4.050 2560 838.320 50.215 0.060 0.999 0.965 1.040 3 3.780 1019 876.818 43.130 0.049 1.000 0.963 1.029 4 3.578 994 778.142 43.263 0.056 1.000 0.973 1.030 5 3.375 1221 655.213 38.312 0.058 1.001 0.971 1.027 6 3.240 1015 572.154 36.392 0.064 1.001 0.970 1.035 7 3.105 1164 530.023 35.264 0.067 1.000 0.966 1.040 8 2.970 1377 486.640 34.582 0.071 1.000 0.971 1.039 9 2.835 1619 436.640 34.277 0.079 1.001 0.962 1.035 10 2.700 1896 392.006 34.641 0.088 1.001 0.959 1.042 Total: 14605 638.780 42.823 0.067 1.000 anomalous differences lambda 3 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 1734 790.635 22.201 0.028 1.000 0.985 1.017 2 4.050 2545 834.490 19.631 0.024 1.000 0.987 1.012 3 3.780 1005 877.649 19.329 0.022 1.000 0.986 1.013 4 3.578 993 776.143 20.416 0.026 1.000 0.985 1.016 5 3.375 1217 652.901 19.715 0.030 1.001 0.986 1.022 6 3.240 1018 572.684 19.883 0.035 1.001 0.983 1.020 7 3.105 1158 533.190 20.526 0.038 1.000 0.981 1.026 8 2.970 1370 487.063 21.164 0.043 1.000 0.973 1.029 9 2.835 1627 435.064 21.180 0.049 1.000 0.949 1.030 10 2.700 1905 390.222 22.685 0.058 1.000 0.966 1.029 Total: 14572 635.533 20.782 0.033 1.000 anomalous differences lambda 4 Differences by shell: shell dmin nobs Fbar delta R scale min max 1 5.400 1729 787.955 13.684 0.017 1.000 0.988 1.013 2 4.050 2539 828.393 14.680 0.018 1.000 0.990 1.012 3 3.780 1012 868.977 16.293 0.019 1.000 0.990 1.011 4 3.578 986 777.954 15.619 0.020 1.000 0.989 1.011 5 3.375 1221 652.198 16.287 0.025 1.000 0.987 1.013 6 3.240 1013 574.254 15.912 0.028 1.000 0.985 1.015 7 3.105 1171 528.859 15.983 0.030 1.000 0.983 1.018 8 2.970 1377 483.125 16.203 0.034 0.999 0.972 1.019 9 2.835 1646 432.859 17.527 0.040 1.000 0.973 1.034 10 2.700 1953 385.661 18.578 0.048 1.001 0.977 1.032 Total: 14647 630.875 16.043 0.025 1.000 ANALYZE_MAD: Run MADMRG and MADBST on MAD data to get ready for SOLVE Form factors at lambda = 0.9000 f-prime = -1.60 f" = 3.40 Form factors at lambda = 0.9794 f-prime = -11.44 f" = 8.74 Form factors at lambda = 0.9797 f-prime = -12.83 f" = 2.56 Form factors at lambda = 0.9897 f-prime = -2.42 f" = 1.13 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 1 VS 4 2 VS 3 2 VS 4 3 VS 4 5.40 0.84 0.66 0.42 0.79 0.41 0.35 4.05 0.75 0.53 0.36 0.69 0.35 0.33 3.78 0.65 0.43 0.21 0.60 0.23 0.19 3.58 0.67 0.38 0.24 0.58 0.27 0.22 3.38 0.56 0.31 0.19 0.50 0.19 0.17 3.24 0.53 0.28 0.12 0.40 0.14 0.14 3.11 0.48 0.21 0.14 0.36 0.18 0.16 2.97 0.44 0.25 0.11 0.38 0.18 0.11 2.84 0.41 0.21 0.08 0.32 0.13 0.06 2.70 0.33 0.11 0.10 0.25 0.13 0.11 ALL 0.63 0.37 0.22 0.52 0.24 0.19 Final refined values of fprime and fdoubleprime Form factors at lambda = 0.9000 f-prime = -2.21 f" = 5.36 Form factors at lambda = 0.9794 f-prime = -10.96 f" = 11.97 Form factors at lambda = 0.9797 f-prime = -12.63 f" = 3.03 Form factors at lambda = 0.9897 f-prime = -2.71 f" = 1.23 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: 4 (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: 15 (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 0.263 0.663 0.029 2 0.417 0.611 0.008 3 0.477 0.725 0.025 4 0.459 0.743 0.472 5 0.408 0.746 0.140 6 0.442 0.839 0.076 7 0.133 0.497 0.436 8 0.096 0.586 0.380 9 0.076 0.624 0.397 10 0.115 0.780 0.372 11 0.139 0.724 0.410 12 0.092 0.706 0.402 13 0.215 0.827 0.376 14 0.330 0.616 0.231 15 0.181 0.851 0.162 Derivative 3: Site X Y Z Derivative 4: 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 0.3333982 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 0.1096544 +/- 5.2921571E-02 For this map the correlation of r.m.s. density in neighboring boxes is 0.5886346 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 0.833 0.115 0.231 66.078 2 0.424 0.125 0.102 60.406 3 0.944 0.337 0.076 55.988 4 0.368 0.997 0.062 56.693 5 0.681 0.354 0.162 49.508 6 0.403 0.083 0.118 54.275 7 0.049 0.243 0.028 41.397 8 0.972 0.226 0.025 52.006 9 0.389 0.281 0.127 42.309 10 0.292 0.326 0.125 31.510 11 0.410 0.212 0.095 27.341 12 0.361 0.226 0.090 39.093 13 0.910 0.250 0.144 22.225 14 0.889 0.111 0.012 24.421 Evaluation of this test soln with 14 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 -1.667 -0.229 0.500 7041.00 8732.56 2 2 -1.667 0.000 0.037 6518.80 8732.56 2 3 0.000 -0.229 -0.463 6185.17 8732.56 2 Cross-vectors for sites 2 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.410 0.010 -0.130 6028.85 3991.49 1 2 -1.257 -0.240 0.370 6627.21 3991.49 1 3 -1.257 0.010 0.167 7920.79 3991.49 1 4 -0.410 -0.240 -0.333 5973.46 3991.49 1 Cross-vectors for sites 2 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.847 0.000 0.296 4925.09 7297.73 2 2 0.000 -0.250 -0.204 5302.47 7297.73 2 Cross-vectors for sites 3 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.111 0.222 -0.155 5897.26 3699.56 1 2 -1.778 -0.451 0.345 4834.76 3699.56 1 3 -1.778 0.222 0.192 4114.18 3699.56 1 4 0.111 -0.451 -0.308 5251.48 3699.56 1 Cross-vectors for sites 3 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.521 0.212 -0.025 4545.40 3381.99 1 2 -1.368 -0.462 0.475 4396.68 3381.99 1 3 0.521 -0.462 -0.178 4855.24 3381.99 1 Cross-vectors for sites 3 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.889 -0.674 0.500 4900.78 6269.29 2 2 -1.889 0.000 0.347 5100.11 6269.29 2 3 0.000 -0.674 -0.153 3702.56 6269.29 2 Cross-vectors for sites 4 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.465 0.882 -0.169 3651.13 3746.17 1 2 -1.201 -1.111 0.331 5457.23 3746.17 1 3 -1.201 0.882 0.206 7401.00 3746.17 1 4 -0.465 -1.111 -0.294 4009.19 3746.17 1 Cross-vectors for sites 4 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.056 0.872 -0.039 3782.75 3424.61 1 2 -0.792 -1.122 0.461 3124.77 3424.61 1 3 -0.056 -1.122 -0.164 4275.69 3424.61 1 Cross-vectors for sites 4 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.576 0.660 -0.014 4040.16 3174.14 1 2 -1.312 -1.333 0.486 4009.50 3174.14 1 3 -1.312 0.660 0.361 5094.43 3174.14 1 4 -0.576 -1.333 -0.139 4103.03 3174.14 1 Cross-vectors for sites 4 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.736 -1.993 0.500 6845.78 6428.27 2 2 -0.736 0.000 0.375 2103.97 6428.27 2 3 0.000 -1.993 -0.125 6524.96 6428.27 2 Cross-vectors for sites 5 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.153 0.240 -0.069 3829.27 3271.37 1 2 -1.514 -0.469 0.431 5881.89 3271.37 1 3 -1.514 0.240 0.106 7573.01 3271.37 1 4 -0.153 -0.469 -0.394 4721.43 3271.37 1 Cross-vectors for sites 5 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.257 0.229 0.060 4080.25 2990.56 1 2 -1.104 -0.479 0.560 2535.09 2990.56 1 3 -1.104 0.229 0.236 4298.61 2990.56 1 4 0.257 -0.479 -0.264 3780.59 2990.56 1 Cross-vectors for sites 5 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.264 0.017 0.086 1656.09 2771.84 1 2 -1.625 -0.691 0.586 5083.34 2771.84 1 3 -1.625 0.017 0.262 2505.85 2771.84 1 4 -0.264 -0.691 -0.238 3377.90 2771.84 1 Cross-vectors for sites 5 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.312 -0.642 0.100 2137.27 2806.76 1 2 -1.049 -1.351 0.600 3653.18 2806.76 1 3 -1.049 -0.642 0.275 2334.62 2806.76 1 4 0.312 -1.351 -0.225 1736.79 2806.76 1 Cross-vectors for sites 5 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.361 -0.708 0.500 891.349 4902.04 2 2 -1.361 0.000 0.176 5218.10 4902.04 2 3 0.000 -0.708 -0.324 3699.70 4902.04 2 Cross-vectors for sites 6 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.236 -0.198 0.387 4289.08 3586.37 1 2 -0.431 -0.198 -0.350 4130.15 3586.37 1 Cross-vectors for sites 6 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.021 -0.042 0.016 -611.115 3278.53 1 2 -0.826 -0.042 0.280 3208.22 3278.53 1 3 -0.021 -0.208 -0.220 3209.07 3278.53 1 Cross-vectors for sites 6 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.542 -0.253 0.042 5363.11 3038.74 1 2 -1.347 -0.420 0.542 4351.15 3038.74 1 3 -1.347 -0.253 0.306 3804.37 3038.74 1 4 -0.542 -0.420 -0.194 2941.77 3038.74 1 Cross-vectors for sites 6 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.035 -0.913 0.056 4148.75 3077.03 1 2 -0.771 -1.080 0.556 4292.57 3077.03 1 Cross-vectors for sites 6 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.083 -0.438 0.456 6022.39 2687.03 1 2 -1.083 -0.271 0.220 2518.03 2687.03 1 Cross-vectors for sites 6 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.167 -0.236 2725.12 5891.55 2 Cross-vectors for sites 7 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.882 -0.358 0.296 3117.89 2735.40 1 2 -0.882 0.128 0.241 3646.00 2735.40 1 3 -0.785 -0.358 -0.259 3406.96 2735.40 1 Cross-vectors for sites 7 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.375 0.118 -0.074 2681.92 2500.60 1 2 -0.472 -0.368 0.426 4028.33 2500.60 1 3 -0.472 0.118 0.370 1800.70 2500.60 1 4 -0.375 -0.368 -0.130 4192.59 2500.60 1 Cross-vectors for sites 7 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.896 -0.094 -0.049 3451.78 2317.71 1 2 -0.993 -0.580 0.451 3515.90 4635.43 2 3 -0.993 -0.094 0.396 4833.05 4635.43 2 4 -0.896 -0.580 -0.104 1912.88 2317.71 1 Cross-vectors for sites 7 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.319 -0.753 -0.035 1251.73 2346.92 1 2 -0.417 -1.240 0.465 3186.37 2346.92 1 3 -0.417 -0.753 0.410 2131.69 2346.92 1 4 -0.319 -1.240 -0.090 2284.00 2346.92 1 Cross-vectors for sites 7 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.632 -0.111 -0.134 2299.61 2049.46 1 2 -0.729 -0.597 0.366 2483.86 2049.46 1 3 -0.729 -0.111 0.310 3026.25 2049.46 1 4 -0.632 -0.597 -0.190 1855.15 2049.46 1 Cross-vectors for sites 7 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.354 0.160 -0.090 2761.51 2246.81 1 2 -0.451 -0.326 0.410 2116.02 2246.81 1 3 -0.451 0.160 0.354 2193.41 2246.81 1 4 -0.354 -0.326 -0.146 2070.23 2246.81 1 Cross-vectors for sites 7 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.097 -0.486 0.500 3014.44 3427.38 2 2 -0.097 0.000 0.444 1683.56 3427.38 2 3 0.000 -0.486 -0.056 2131.47 3427.38 2 Cross-vectors for sites 8 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.806 -0.340 0.294 3865.38 3436.42 1 2 -1.806 0.111 0.243 4723.77 3436.42 1 3 0.139 -0.340 -0.257 4132.03 3436.42 1 Cross-vectors for sites 8 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.549 0.101 -0.076 2675.06 3141.44 1 2 -1.396 0.101 0.373 3132.20 3141.44 1 Cross-vectors for sites 8 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.917 -0.111 0.398 2744.20 2911.69 1 2 0.028 -0.562 -0.102 2621.33 2911.69 1 Cross-vectors for sites 8 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.604 -0.771 -0.037 3433.07 2948.37 1 2 -1.340 -1.222 0.463 3301.90 2948.37 1 3 -1.340 -0.771 0.412 4317.10 2948.37 1 4 0.604 -1.222 -0.088 3412.78 2948.37 1 Cross-vectors for sites 8 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.292 -0.128 -0.137 2293.94 2574.68 1 2 -1.653 -0.580 0.363 2582.02 2574.68 1 3 0.292 -0.580 -0.188 2967.36 2574.68 1 Cross-vectors for sites 8 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.375 0.142 0.356 2777.95 2822.61 1 Cross-vectors for sites 8 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.021 -0.469 0.498 6490.71 4305.73 2 2 0.924 -0.469 -0.053 2038.15 2152.86 1 Cross-vectors for sites 8 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.451 -0.051 2478.26 5409.17 2 Cross-vectors for sites 9 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.444 0.167 -0.104 3320.93 2795.67 1 2 -1.222 -0.396 0.396 4529.08 2795.67 1 3 -1.222 0.167 0.141 3418.73 2795.67 1 4 -0.444 -0.396 -0.359 3256.32 2795.67 1 Cross-vectors for sites 9 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.812 -0.406 0.525 2259.40 2555.69 1 2 -0.812 0.156 0.271 1964.23 2555.69 1 3 -0.035 -0.406 -0.229 3350.08 2555.69 1 Cross-vectors for sites 9 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.556 -0.618 -0.204 3425.67 2368.77 1 Cross-vectors for sites 9 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.021 -0.715 0.065 3220.90 2398.62 1 2 -0.757 -1.278 0.565 1889.43 2398.62 1 3 -0.757 -0.715 0.310 1546.67 2398.62 1 Cross-vectors for sites 9 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.292 -0.073 -0.035 1891.44 2094.61 1 2 -1.069 -0.635 0.465 2258.82 2094.61 1 Cross-vectors for sites 9 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.014 0.198 0.009 3365.93 2296.30 1 2 -0.792 -0.365 0.509 3671.94 2296.30 1 3 -0.014 -0.365 -0.245 3009.05 2296.30 1 Cross-vectors for sites 9 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.340 0.038 0.100 1386.71 1751.44 1 2 -0.438 -0.524 0.600 1926.79 1751.44 1 3 -0.438 0.038 0.345 2035.94 1751.44 1 4 0.340 -0.524 -0.155 824.349 1751.44 1 Cross-vectors for sites 9 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.361 -0.507 0.602 3823.95 2200.29 1 2 -1.361 0.056 0.347 2163.22 2200.29 1 3 -0.583 -0.507 -0.153 3584.26 2200.29 1 Cross-vectors for sites 9 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.778 -0.562 0.500 1916.19 3580.05 2 2 0.000 -0.562 -0.255 2285.68 3580.05 2 Cross-vectors for sites 10 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.542 -0.441 -0.356 1808.50 2082.12 1 Cross-vectors for sites 10 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.132 0.201 0.023 3829.82 1903.39 1 2 -0.715 -0.451 0.523 2177.16 1903.39 1 3 -0.715 0.201 0.273 1866.70 1903.39 1 4 -0.132 -0.451 -0.227 3057.10 1903.39 1 Cross-vectors for sites 10 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.236 -0.663 0.549 1434.92 1764.18 1 2 -1.236 -0.010 0.299 982.676 1764.18 1 3 -0.653 -0.663 -0.201 1369.54 1764.18 1 Cross-vectors for sites 10 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.076 -0.670 0.062 1700.14 1786.41 1 2 -0.660 -1.323 0.562 1794.69 1786.41 1 3 -0.660 -0.670 0.312 1492.94 1786.41 1 4 -0.076 -1.323 -0.188 2229.00 1786.41 1 Cross-vectors for sites 10 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.972 -0.681 0.463 656.827 1560.00 1 2 -0.972 -0.028 0.213 2030.33 1560.00 1 3 -0.389 -0.681 -0.287 2541.74 1560.00 1 Cross-vectors for sites 10 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.111 0.243 0.007 2871.36 1710.21 1 2 -0.694 -0.410 0.507 2880.35 1710.21 1 3 -0.694 0.243 0.257 2346.80 1710.21 1 4 -0.111 -0.410 -0.243 1715.42 1710.21 1 Cross-vectors for sites 10 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.243 0.083 0.097 1381.90 1304.42 1 2 -0.340 -0.569 0.597 1850.53 1304.42 1 3 0.243 -0.569 -0.153 1916.03 1304.42 1 Cross-vectors for sites 10 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.681 0.101 0.100 2173.30 1638.70 1 2 -1.264 -0.552 0.600 1632.15 1638.70 1 Cross-vectors for sites 10 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.097 0.045 -0.002 320.075 2666.30 2 Cross-vectors for sites 10 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.583 -0.653 0.500 154.429 1985.77 2 Cross-vectors for sites 11 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.243 -0.326 0.363 1989.28 1806.61 1 2 -0.424 -0.326 -0.326 1912.28 1806.61 1 Cross-vectors for sites 11 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.014 0.087 -0.007 1581.08 1651.53 1 2 -0.833 0.087 0.303 1489.90 1651.53 1 3 -0.014 -0.337 -0.197 1573.32 1651.53 1 Cross-vectors for sites 11 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.535 -0.125 0.019 2980.10 1530.74 1 2 -1.354 -0.125 0.329 2152.69 1530.74 1 Cross-vectors for sites 11 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.042 -0.785 0.032 2504.48 1550.03 1 2 -0.778 -1.208 0.532 2538.84 1550.03 1 3 -0.778 -0.785 0.343 1549.33 1550.03 1 4 0.042 -1.208 -0.157 1315.62 1550.03 1 Cross-vectors for sites 11 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.271 -0.142 -0.067 965.270 1353.57 1 2 -1.090 -0.566 0.433 1592.54 1353.57 1 3 -0.271 -0.566 -0.257 472.481 1353.57 1 Cross-vectors for sites 11 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.007 -0.295 -0.213 3323.30 2967.82 2 Cross-vectors for sites 11 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.361 -0.031 0.067 1378.13 1131.81 1 2 -0.458 -0.031 0.377 1770.26 1131.81 1 3 0.361 -0.455 -0.123 2408.17 1131.81 1 Cross-vectors for sites 11 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.382 -0.438 0.569 1291.46 1421.86 1 2 -0.562 -0.438 -0.120 1042.78 1421.86 1 Cross-vectors for sites 11 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.799 -0.493 0.468 1354.77 1156.74 1 2 0.021 -0.493 -0.222 2236.48 1156.74 1 Cross-vectors for sites 11 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.701 -0.115 0.280 284.808 861.504 1 Cross-vectors for sites 11 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.000 -0.424 -0.190 -1225.72 1495.01 2 Cross-vectors for sites 12 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.472 0.111 -0.141 2532.12 2583.17 1 2 -1.194 0.111 0.178 2335.29 2583.17 1 Cross-vectors for sites 12 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.583 -0.562 -0.167 1796.06 2188.72 1 Cross-vectors for sites 12 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.042 -0.128 0.248 1571.95 1935.40 1 Cross-vectors for sites 12 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.764 0.142 0.292 3140.50 2121.76 1 Cross-vectors for sites 12 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.410 -0.469 0.562 1040.66 1618.31 1 Cross-vectors for sites 12 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.611 0.000 0.065 3359.83 4066.09 2 2 -1.333 0.000 0.384 5344.58 4066.09 2 Cross-vectors for sites 12 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.028 -0.056 -0.037 1527.36 1653.97 1 2 -0.750 -0.056 0.282 1725.11 1653.97 1 Cross-vectors for sites 12 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.069 -0.552 -0.215 863.263 1231.82 1 Cross-vectors for sites 12 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 12 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.722 0.000 0.319 2866.36 3056.50 2 Cross-vectors for sites 13 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.076 0.135 -0.088 2150.48 1468.56 1 2 -1.743 -0.365 0.412 1097.12 1468.56 1 Cross-vectors for sites 13 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.486 0.125 0.042 2479.97 1342.50 1 Cross-vectors for sites 13 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.854 -0.087 0.280 1951.02 1244.31 1 Cross-vectors for sites 13 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.542 -0.747 0.081 1128.82 1259.99 1 2 -1.278 -0.747 0.294 782.219 1259.99 1 Cross-vectors for sites 13 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.229 -0.104 -0.019 1468.22 1100.29 1 2 -1.590 -0.604 0.481 1920.68 1100.29 1 3 -1.590 -0.104 0.194 744.161 1100.29 1 Cross-vectors for sites 13 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.507 0.167 0.025 2138.97 2412.48 2 2 0.507 -0.333 -0.262 2359.74 2412.48 2 Cross-vectors for sites 13 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.861 0.007 0.116 1730.41 920.026 1 2 -0.958 0.007 0.329 1731.79 920.026 1 Cross-vectors for sites 13 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.062 0.024 0.118 380.675 1155.81 1 2 -0.062 -0.476 -0.169 753.650 1155.81 1 Cross-vectors for sites 13 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.521 -0.031 0.016 1031.40 940.294 1 2 -1.299 -0.031 0.229 1337.14 940.294 1 3 0.521 -0.531 -0.271 1276.69 940.294 1 Cross-vectors for sites 13 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.618 -0.076 0.019 199.097 700.300 1 2 -1.201 -0.076 0.231 1714.15 700.300 1 Cross-vectors for sites 13 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.319 -0.462 0.549 118.489 607.634 1 2 0.500 -0.462 -0.238 2065.15 1215.27 2 Cross-vectors for sites 13 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 13 and 13 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.819 0.000 0.213 -547.773 987.868 2 2 0.000 -0.500 -0.287 1061.20 1975.74 4 Cross-vectors for sites 14 and 1 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 2 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.465 -0.014 -0.090 528.216 1475.17 1 Cross-vectors for sites 14 and 3 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.833 -0.448 0.435 1406.52 1367.28 1 2 -1.833 -0.226 0.412 1498.00 1367.28 1 Cross-vectors for sites 14 and 4 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 5 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.208 -0.243 -0.150 550.678 1209.03 1 Cross-vectors for sites 14 and 6 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.486 -0.194 -0.130 2158.11 1325.45 1 Cross-vectors for sites 14 and 7 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.840 -0.132 -0.016 1811.70 1010.95 1 2 -0.938 -0.132 0.461 1644.06 1010.95 1 3 0.840 -0.354 -0.039 50.4636 1010.95 1 Cross-vectors for sites 14 and 8 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -0.083 -0.115 -0.014 1757.14 1270.03 1 2 -0.083 -0.337 -0.037 1990.25 1270.03 1 Cross-vectors for sites 14 and 9 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.500 -0.392 -0.139 2896.97 2066.44 2 Cross-vectors for sites 14 and 10 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 0.597 -0.215 -0.113 555.262 769.507 1 2 -1.181 -0.438 0.387 1544.21 769.507 1 3 -1.181 -0.215 0.363 1316.81 769.507 1 Cross-vectors for sites 14 and 11 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.299 -0.323 0.417 1592.26 667.683 1 2 0.479 -0.323 -0.106 1331.43 667.683 1 Cross-vectors for sites 14 and 12 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# Cross-vectors for sites 14 and 13 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.799 -0.361 0.368 -170.818 542.747 1 Cross-vectors for sites 14 and 14 (excluding origin; 1000 = 1 sigma): # U V W HEIGHT PRED HEIGHT SYMM# 1 -1.778 -0.222 0.500 1204.05 1192.77 2 2 -1.778 0.000 0.477 -465.362 1192.77 2 Total of 165 of 406 patterson peaks used more than once. Overall quality of this Patterson soln = 27930.6 Overall quality of the fit to patterson = 0.926786 Avg normalized peak height = 1386.17 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 0.830 0.116 0.231 0.691 38.214 30.54 2 0.422 0.124 0.103 0.671 44.433 25.98 3 0.943 0.338 0.076 0.706 42.818 25.65 4 0.367 0.996 0.063 0.527 15.000 24.49 5 0.679 0.353 0.162 0.641 60.000 20.66 6 0.406 0.084 0.119 0.574 32.160 22.10 7 0.045 0.243 0.028 0.539 48.318 17.88 8 0.970 0.225 0.026 0.764 60.000 18.08 9 0.386 0.281 0.128 0.306 15.000 15.63 10 0.289 0.326 0.125 0.303 33.767 12.07 11 0.409 0.211 0.095 0.310 36.022 10.80 12 0.362 0.225 0.091 0.192 15.000 12.00 13 0.910 0.250 0.145 0.289 31.524 8.22 14 0.891 0.110 0.011 0.456 60.000 8.36 Summary of scoring for this solution: -- over many solutions-- -- this solution -- Criteria MEAN SD VALUE Z-SCORE Pattersons: 4.89 0.745 14.2 12.5 Cross-validation Fourier: 21.7 4.61 185. 35.5 NatFourier CCx100: 11.0 5.29 58.9 9.05 Mean figure of meritx100: 0.000E+00 5.00 69.3 13.9 Correction for Z-scores: -12.1 Overall Z-score value: 58.8 ****** 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: 1.023 +/- 0.214 Delta f-prime based on input f-prime values: 8.751 New estimate of delta f-prime: 8.952 +/- 1.874 with sign of: -1. and Z of 50.7 Refining iso occupancies for iso diffs lambda 3 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.996 +/- 0.154 Delta f-prime based on input f-prime values: 10.425 New estimate of delta f-prime: 10.388 +/- 1.601 with sign of: -1. and Z of 57.7 Refining iso occupancies for iso diffs lambda 4 - lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 1.402 +/- 1.900 Delta f-prime based on input f-prime values: 0.508 New estimate of delta f-prime: 0.712 +/- 0.965 with sign of: -1. and Z of 6.0 Refining iso occupancies for iso diffs lambda 3 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.142 +/- 0.746 Delta f-prime based on input f-prime values: 1.674 New estimate of delta f-prime: 1.912 +/- 1.249 with sign of: -1. and Z of 39.5 Refining iso occupancies for iso diffs lambda 4 - lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 1.053 +/- 0.207 Delta f-prime based on input f-prime values: 8.243 New estimate of delta f-prime: 8.678 +/- 1.709 with sign of: 1. and Z of 51.0 Refining iso occupancies for iso diffs lambda 4 - lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 1.029 +/- 0.139 Delta f-prime based on input f-prime values: 9.918 New estimate of delta f-prime: 10.205 +/- 1.377 with sign of: 1. and Z of 58.6 Refining ano occupancies for ano diffs lambda 1 Results of refinement: Ratio of occupancies to standard refinement: 0.812 +/- 0.174 f" value based on input values: 5.365 New estimate of f": 4.357 +/- 0.934 Refining ano occupancies for ano diffs lambda 2 Results of refinement: Ratio of occupancies to standard refinement: 0.629 +/- 0.169 f" value based on input values: 11.971 New estimate of f": 7.525 +/- 2.026 Refining ano occupancies for ano diffs lambda 3 Results of refinement: Ratio of occupancies to standard refinement: 0.660 +/- 0.157 f" value based on input values: 3.032 New estimate of f": 2.000 +/- 0.475 Refining ano occupancies for ano diffs lambda 4 Results of refinement: Ratio of occupancies to standard refinement: 0.457 +/- 0.383 f" value based on input values: 1.232 New estimate of f": 0.563 +/- 0.471 Fitting f-prime values. Restraints: Lambda Target f-prime final f-prime weight 1 -2.206 -2.206 0.001 2 -10.957 -11.069 0.001 3 -12.631 -12.740 0.001 4 -2.714 -2.507 0.001 Delta-fprime targets: Lambda i j target delta-fprime final delta-fprime wgt 1 2 8.952 8.863 50.73 1 3 10.388 10.534 57.74 1 4 0.712 0.301 6.00 2 3 1.912 1.671 39.47 4 2 8.678 8.562 50.97 4 3 10.205 10.233 58.63 Residual for restraints: 0.81835E-02 Residual for targets: 2.3809 Final refined values of f-prime and f" Wavelength ------- f-prime -------- --------f"-------------- last refinement Refined last refinement Refined 1 -2.206 -2.206 5.365 4.357 2 -10.957 -11.069 11.971 7.525 3 -12.631 -12.740 3.032 2.000 4 -2.714 -2.507 1.232 0.563 *** Done with re-estimation of scattering factors *** HEAVY: Refine heavy atom parameters File title: armadillo repeat of beta catenin 4-wavelength MAD data CRYSTALLOGRAPHIC PARAMETERS A = 64.10 B = 102.00 C = 187.00 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: 2.700 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 16 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 COLUMN 13 : F+ from separateano set 4 COLUMN 14 : sig of F+ set 4 COLUMN 15 : F- from separateano set 4 COLUMN 16 : sig of F- set 4 DERIVATIVE INFORMATION FOR 4 COMPOUNDS COMPOUND 1 TEST REFINEMENT LAMBDA 4 (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 COMPOUND 4 set 4 COLUMNS FOR F+, SIGMA, F-, SIGMA 13 14 15 16 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 LAM4 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 = 17155 NUMBER OF F .GT. FMIN = 17155 NUMBER OF F IN RES. LIMITS = 17155 NUMBER OF F .GT. MIN = 17036 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 1614 1583 1495 1334 1371 1367 1460 1848 2429 2654 FIGURE OF MERIT WITH RESOLUTION DMIN: TOTAL 9.09 5.96 4.72 4.03 3.57 3.24 2.99 2.79 N: 17155 946 1466 1815 2122 2386 2623 2798 2999 MEAN FIG MERIT: 0.55 0.70 0.74 0.67 0.59 0.56 0.52 0.47 0.41 RMS ANOMALOUS FH/E [f" PART OF FH / RMS ANO ERROR]: LAMBDA: 1 0.6 1.1 1.2 0.9 0.7 0.6 0.5 0.4 0.4 LAMBDA: 2 1.0 1.2 1.3 1.2 1.1 1.0 0.9 0.8 0.6 LAMBDA: 3 0.3 0.4 0.6 0.4 0.3 0.3 0.3 0.2 0.2 LAMBDA: 4 0.1 0.1 0.2 0.1 0.1 0.1 0.1 0.1 0.1 RMS DISPERSIVE FH/E [Delta-f-prime PART OF FH / RMS DISPERSIVE ERROR]: L1 VS L2: 1.0 1.4 1.5 1.3 1.1 1.0 0.8 0.7 0.6 L1 VS L3: 1.1 1.5 1.6 1.4 1.2 1.1 0.9 0.8 0.7 L1 VS L4: 0.0 0.1 0.1 0.1 0.1 0.0 0.0 0.0 0.0 L2 VS L3: 0.3 0.6 0.5 0.4 0.4 0.3 0.2 0.2 0.1 L2 VS L4: 1.0 1.3 1.5 1.3 1.1 1.0 0.9 0.8 0.6 L3 VS L4: 1.2 1.4 1.7 1.4 1.2 1.1 1.0 0.9 0.8 RMS ANOMALOUS FH [f" PART OF FH] AS % of F: LAMBDA: 1 2.3 2.5 3.6 2.3 1.9 2.0 2.2 2.2 2.4 LAMBDA: 2 4.0 4.2 6.1 4.0 3.3 3.4 3.8 3.9 4.2 LAMBDA: 3 1.1 1.1 1.6 1.0 0.9 0.9 1.0 1.0 1.1 LAMBDA: 4 0.3 0.3 0.5 0.3 0.2 0.3 0.3 0.3 0.3 RMS DISPERSIVE FH [Delta-f-prime PART OF FH] AS % of F: L1 VS L2: 4.7 5.2 7.2 4.7 3.9 4.0 4.5 4.5 4.9 L1 VS L3: 5.6 6.1 8.6 5.6 4.7 4.8 5.3 5.4 5.9 L1 VS L4: 0.2 0.2 0.2 0.2 0.1 0.1 0.2 0.2 0.2 L2 VS L3: 0.9 1.0 1.4 0.9 0.7 0.8 0.8 0.9 0.9 L2 VS L4: 4.6 4.9 7.0 4.6 3.8 3.9 4.3 4.4 4.8 L3 VS L4: 5.4 5.9 8.3 5.4 4.5 4.6 5.1 5.2 5.7 RMS ANOMALOUS ERRORS [ CALC - OBS VALUE OF (F+ - F-)/2], IN % OF RMS F: LAMBDA: 1 3.6 2.2 2.9 2.5 2.7 3.3 4.3 5.3 6.8 LAMBDA: 2 3.9 3.7 4.6 3.3 3.0 3.3 4.0 4.9 6.4 LAMBDA: 3 3.3 2.5 2.7 2.6 2.6 3.1 3.8 4.6 5.8 LAMBDA: 4 3.0 2.3 2.4 2.4 2.6 2.9 3.4 3.9 4.9 RMS DISPERSIVE ERRORS [ CALC - OBS VALUE OF (F(i) - F(j))], IN % OF RMS F: L1 VS L2: 4.8 3.8 4.9 3.8 3.6 4.2 5.8 6.5 8.4 L1 VS L3: 5.0 4.1 5.2 4.0 3.9 4.4 5.8 6.8 8.5 L1 VS L4: 3.4 2.6 2.5 2.3 2.3 2.9 4.4 5.1 6.8 L2 VS L3: 3.0 1.7 2.5 2.0 1.9 2.7 3.9 5.0 6.4 L2 VS L4: 4.4 3.9 4.6 3.6 3.4 4.0 4.9 5.8 7.4 L3 VS L4: 4.5 4.2 4.9 3.8 3.7 4.1 5.1 5.9 7.3 CORRELATED ANOMALOUS ERRORS BY WAVELENGTH (%): LAMBDA: 1 2.3 2.2 2.7 2.1 2.0 2.1 2.4 2.6 3.0 LAMBDA: 2 4.0 3.8 4.8 3.6 3.5 3.6 4.2 4.5 5.3 LAMBDA: 3 1.1 1.0 1.3 1.0 0.9 1.0 1.1 1.2 1.4 LAMBDA: 4 0.3 0.3 0.4 0.3 0.3 0.3 0.3 0.3 0.4 RMS F BY WAVELENGTH: LAMBDA: 1 747.1 1197.1 716.9 937.2 977.1 807.3 623.0 526.0 438.1 LAMBDA: 2 746.1 1208.1 713.5 936.3 977.2 804.2 620.3 523.5 437.2 LAMBDA: 3 745.0 1199.4 716.9 938.4 978.4 801.7 622.0 521.6 435.6 LAMBDA: 4 739.6 1183.9 716.3 931.9 969.8 802.9 620.5 519.2 432.3 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 0.6910 0.8305 0.1155 0.2313 38.2144 CURRENT VALUES: 2 LAM2 0.6709 0.4223 0.1244 0.1025 44.4327 CURRENT VALUES: 3 LAM2 0.7060 0.9433 0.3378 0.0760 42.8183 CURRENT VALUES: 4 LAM2 0.5265 0.3667 0.9958 0.0632 15.0000 CURRENT VALUES: 5 LAM2 0.6411 0.6793 0.3532 0.1616 60.0000 CURRENT VALUES: 6 LAM2 0.5744 0.4057 0.0842 0.1190 32.1596 CURRENT VALUES: 7 LAM2 0.5391 0.0451 0.2433 0.0280 48.3179 CURRENT VALUES: 8 LAM2 0.7636 0.9704 0.2248 0.0264 60.0000 CURRENT VALUES: 9 LAM2 0.3057 0.3857 0.2807 0.1277 15.0000 CURRENT VALUES: 10 LAM2 0.3025 0.2890 0.3256 0.1246 33.7673 CURRENT VALUES: 11 LAM2 0.3098 0.4088 0.2112 0.0945 36.0221 CURRENT VALUES: 12 LAM2 0.1922 0.3621 0.2245 0.0905 15.0000 CURRENT VALUES: 13 LAM2 0.2888 0.9105 0.2502 0.1446 31.5237 CURRENT VALUES: 14 LAM2 0.4562 0.8908 0.1096 0.0106 60.0000 ************************************************************* ************************************************************* *** Summary of solutions and their relationships to each other and to check solution *** ---------------------------------------------------------- solution # 1 with overall quality = 58.79990 Derivative 2 with 14 sites. Overall scale = 1.000000 and overall b of 0.0000000E+00 0.8304643 0.1155070 0.2312712 0.6909825 38.21443 0.4223107 0.1244189 0.1025102 0.6708646 44.43266 0.9433416 0.3377901 7.6038308E-02 0.7059547 42.81828 0.3666690 0.9958196 6.3224792E-02 0.5265340 15.00000 0.6792749 0.3531662 0.1615818 0.6410613 60.00000 0.4057289 8.4192924E-02 0.1189972 0.5744491 32.15960 4.5148354E-02 0.2433297 2.7960123E-02 0.5390967 48.31794 0.9704218 0.2247986 2.6419584E-02 0.7635577 60.00000 0.3857127 0.2806905 0.1277394 0.3056581 15.00000 0.2890292 0.3256199 0.1245601 0.3025027 33.76726 0.4088489 0.2112253 9.4541602E-02 0.3097632 36.02207 0.3620745 0.2245449 9.0540811E-02 0.1921526 15.00000 0.9104830 0.2501816 0.1445576 0.2888221 31.52374 0.8907747 0.1096331 1.0557692E-02 0.4561657 60.00000 Best match of solution 1 -> solution 2: -------- solution 1 -------- -------------solution 2 ------ site x y z site x y z DIST (A) Derivative 2 1 0.830 0.116 0.231 14 0.830 0.116 0.231 0.07 2 0.422 0.124 0.103 9 0.424 0.125 0.103 0.10 3 0.943 0.338 0.076 6 0.942 0.339 0.076 0.20 4 0.367 0.996 0.063 7 0.133 0.497 0.436 0.14 5 0.679 0.353 0.162 15 0.681 0.351 0.162 0.22 6 0.406 0.084 0.119 8 0.404 0.086 0.120 0.24 7 0.045 0.243 0.028 4 0.041 0.243 0.028 0.28 8 0.970 0.225 0.026 3 0.977 0.225 0.025 0.44 9 0.386 0.281 0.128 10 0.385 0.280 0.128 0.19 10 0.289 0.326 0.125 13 0.285 0.327 0.124 0.35 11 0.409 0.211 0.095 12 0.408 0.206 0.098 0.78 12 0.362 0.225 0.091 11 0.361 0.224 0.090 0.11 13 0.910 0.250 0.145 5 0.908 0.246 0.140 0.93 14 0.891 0.110 0.011 Comparison of this solution with check solution: Number of sites in this solution matching check= 13 ... and number not matching = 1 by derivative, this is... Deriv nsame ndifferent 1 0 0 2 13 1 3 0 0 4 0 0 This solution is not the same as check soln