#CCP4I VERSION CCP4Interface 1.4.4 #CCP4I SCRIPT LOG shelx_cde #CCP4I DATE 10 Apr 2006 08:22:12 #CCP4I USER pjx #CCP4I PROJECT SHELX_TEST #CCP4I JOB_ID 14 #CCP4I SCRATCH /tmp/pjx #CCP4I HOSTNAME ccp4t.dl.ac.uk #CCP4I PID 13643 *************************************************************************** * Information from CCP4Interface script *************************************************************************** ************************** Running SHELX C/D/E ************************** *************************************************************************** SHELXD References: * Uson & Sheldrick (1999) Curr. Opin. Struct. Biol. 9 643-648 * Sheldrick, Hauptman, Weeks, Miller & Uson (2001) International Tables for Crystallography Vol. F, eds. Arnold & Rossmann, pp. 333-351 * Schneider & Sheldrick (2002) Acta Cryst. D58 1772-1779 SHELXE References: * Sheldrick (2002) Z. Kristallogr. 217 644-650 *************************************************************************** * Information from CCP4Interface script *************************************************************************** Running SHELXC to prepare data for heavy atom search *************************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXC - Create input files for SHELXD and SHELXE - Version 2006/3 + + Copyright (C) George M. Sheldrick 2003-6 + + SHELX_TEST_14_shelxc Started at 08:22:12 on 10 Apr 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXC reads a filename stem (denoted here by 'xx') on the command line plus some instructions from 'standard input'. It writes some statistics to 'standard output' and prepares the three files needed to run SHELXD and SHELXE. SHELXC can be called from a GUI by a command line such as: shelxc xx 101.0 103.6 112.9 110.8 143.1 142.9 108.4 85.1 61.4 44.1 23.0 %Complete 93.8 98.6 99.1 99.4 99.3 99.7 99.8 99.8 99.8 99.9 99.6 2.81 2.89 2.00 1.53 1.67 1.72 1.56 1.38 1.13 1.03 0.89 For zero signal and should be about 0.80 30618 Reflections written to file SHELX_TEST_14_shelxc_fa.hkl for input to SHELXD/E 38458 Reflections written to file SHELX_TEST_14_shelxc.hkl for input to SHELXE File SHELX_TEST_14_shelxc_fa.ins written for input to SHELXD: TITL SHELX_TEST_14_shelxc_fa.ins SAD in P41212 CELL 0.98000 58.04 58.04 151.29 90.00 90.00 90.00 LATT -1 SYMM 1/2-Y, 1/2+X, 1/4+Z SYMM -X, -Y, 1/2+Z SYMM 1/2+Y, 1/2-X, 3/4+Z SYMM 1/2-X, 1/2+Y, 1/4-Z SYMM Y, X, -Z SYMM 1/2+X, 1/2-Y, 3/4-Z SYMM -Y, -X, 1/2-Z SFAC SE UNIT 544 SHEL 999 2.0 PATS FIND 17 MIND -1.7 NTRY 100 SEED 1 HKLF 3 END ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXC for SHELX_TEST_14_shelxc finished at 08:22:13 on 10 Apr 200 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *************************************************************************** * Information from CCP4Interface script *************************************************************************** $TABLE :SHELXC Analysis of , completeness, : $GRAPHS : vs Resolution :A:1,3 : : %Completeness vs Resolution :A:1,4 : : vs Resolution :A:1,5 : $$ M(4SSQ/LL) Resolution SAD SAD SAD $$ $$ 0.01562 8.0 101.0 93.8 2.81 0.02778 6.0 103.6 98.6 2.89 0.04000 5.0 112.9 99.1 2.00 0.06250 4.0 110.8 99.4 1.53 0.08163 3.5 143.1 99.3 1.67 0.11111 3.0 142.9 99.7 1.72 0.16000 2.5 108.4 99.8 1.56 0.20661 2.2 85.1 99.8 1.38 0.25000 2.0 61.4 99.8 1.13 0.30864 1.8 44.1 99.9 1.03 0.41623 1.55 23.0 99.6 0.89 $$ *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Running SHELXD to determine heavy atom substructure *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Parameters being sent to SHELXD: TITL SHELX_TEST_14_shelxc_fa.ins SAD in P41212 CELL 0.98000 58.04 58.04 151.29 90.00 90.00 90.00 LATT -1 SYMM 1/2-Y, 1/2+X, 1/4+Z SYMM -X, -Y, 1/2+Z SYMM 1/2+Y, 1/2-X, 3/4+Z SYMM 1/2-X, 1/2+Y, 1/4-Z SYMM Y, X, -Z SYMM 1/2+X, 1/2-Y, 3/4-Z SYMM -Y, -X, 1/2-Z SFAC SE UNIT 544 SHEL 999 2.0 PATS FIND 17 MIND -1.7 NTRY 100 SEED 1 HKLF 3 END *************************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD-2006/3 - MACROMOLECULAR DIRECT METHODS - FORTRAN-95 VERSION + + Copyright (C) George M. Sheldrick 2000-2006 + + SHELX_TEST_14_shelxd_fa started at 08:22:13 on 10 Apr 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Read instructions and process reflection data 14824 unique data; R(int) = 0.000; R(sigma) = 0.930; Mean|E^2-1| = 0.943 ============================================================================= SHEL dmax 999.00 dmin 2.00 MIND mdis -1.700 mdeq -0.100 FRES res 2.5 SEED nrand 1 PATS np 100 npt 99999 nf 5 PSMF pres 2.5 psfac 0.340 FIND na 17 ncy 20 DSUL nss 0 dss 2.060 TANG ftan -0.900 fex 0.400 NTPR ntpr 100 SKIP min2 0.0 ESEL Emin 1.500 dlim 1.000 WEED fro 0.000 TEST CCmin 10.00 delCC 99.00 CCWT g 0.000 NTRY ntry 100 ============================================================================= 1978 E > 1.500, average of 99.7 TPR for each phase, = 0.413 ----------------------------------------------------------------------------- Fourier grid = 128 x 128 x 26 -0.005 <= z <= 0.130 PSUM 7.74 PSMF Peaks: 139 122 102 100 91 91 87 81 67 57 56 56 50 50 49 49 Try 1:20 Peaks 99 52 51 42 41 39 37 37 37 37 36 35 34 33 32 31 30 29 27 27 R = 0.402, Min.fun. = 0.550, = 0.161, Ra = 0.555 Try 1, CC All/Weak 14.12 / 3.90, best 14.12 / 3.90, best PATFOM 0.00 PATFOM 0.48 ----------------------------------------------------------------------------- PSUM 13.14 PSMF Peaks: 216 113 94 90 87 83 78 78 77 75 74 74 70 69 67 66 62 Try 2:20 Peaks 99 60 55 53 52 42 41 39 38 38 36 35 34 33 32 32 29 29 28 28 R = 0.387, Min.fun. = 0.560, = 0.146, Ra = 0.560 Try 2, CC All/Weak 11.78 / 0.84, best 14.12 / 3.90, best PATFOM 0.48 PATFOM 0.38 ----------------------------------------------------------------------------- PSUM 8.78 PSMF Peaks: 174 131 106 106 97 97 93 91 84 78 77 74 73 71 69 67 Try 3:20 Peaks 99 77 57 49 44 43 42 40 40 38 38 38 37 36 35 34 34 27 27 21 R = 0.412, Min.fun. = 0.563, = 0.144, Ra = 0.561 Try 3, CC All/Weak 11.46 / 0.81, best 14.12 / 3.90, best PATFOM 0.48 PATFOM 0.33 ----------------------------------------------------------------------------- PSUM 10.40 PSMF Peaks: 138 123 112 106 105 99 98 90 81 79 76 76 73 72 69 69 Try 4:20 Peaks 99 48 41 37 37 35 33 32 30 30 28 26 25 25 24 22 22 21 20 18 R = 0.391, Min.fun. = 0.543, = 0.171, Ra = 0.536 Try 4, CC All/Weak 13.30 / 3.47, best 14.12 / 3.90, best PATFOM 0.48 PATFOM 0.41 ----------------------------------------------------------------------------- PSUM 11.75 PSMF Peaks: 163 112 98 97 95 94 90 89 84 76 75 70 69 68 65 62 62 Try 5:20 Peaks 99 47 42 38 38 37 36 35 35 34 34 34 33 31 28 25 25 24 23 22 R = 0.401, Min.fun. = 0.559, = 0.150, Ra = 0.579 Try 5, CC All/Weak 12.06 / 3.64, best 14.12 / 3.90, best PATFOM 0.48 PATFOM 0.29 ----------------------------------------------------------------------------- PSUM 9.66 PSMF Peaks: 134 130 115 108 103 97 95 94 91 87 84 81 75 75 74 73 Try 6:20 Peaks 99 73 51 44 44 41 41 40 37 35 34 34 33 32 31 29 27 26 24 23 R = 0.387, Min.fun. = 0.559, = 0.148, Ra = 0.546 Try 6, CC All/Weak 11.46 / 0.31, best 14.12 / 3.90, best PATFOM 0.48 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 9.81 PSMF Peaks: 145 134 121 119 111 100 95 95 94 94 91 86 86 78 76 74 Try 7:20 Peaks 99 73 68 58 53 50 48 44 44 41 39 39 39 38 35 34 32 31 30 30 R = 0.393, Min.fun. = 0.570, = 0.136, Ra = 0.569 Try 7, CC All/Weak 13.58 / 4.39, best 14.12 / 4.39, best PATFOM 0.48 PATFOM 0.33 ----------------------------------------------------------------------------- PSUM 7.59 PSMF Peaks: 143 93 86 83 82 79 73 67 63 62 53 53 49 48 46 45 43 Try 8:20 Peaks 99 92 92 90 90 90 89 88 87 87 84 81 81 80 73 71 41 24 23 22 R = 0.266, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 8, CC All/Weak 48.20 / 29.48, best 48.20 / 29.48, best PATFOM 0.48 PATFOM 4.24 ----------------------------------------------------------------------------- PSUM 10.71 PSMF Peaks: 113 112 108 100 100 99 94 94 93 88 85 82 81 78 75 74 Try 9:20 Peaks 99 97 63 57 54 54 51 47 46 44 44 43 41 37 36 36 33 33 33 33 R = 0.423, Min.fun. = 0.571, = 0.134, Ra = 0.575 Try 9, CC All/Weak 11.36 / 1.51, best 48.20 / 29.48, best PATFOM 4.24 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 11.95 PSMF Peaks: 196 123 120 104 93 92 83 80 80 75 74 71 68 64 62 57 Try 10:20 Peaks 99 81 50 47 40 40 34 33 32 32 31 30 28 28 26 23 22 22 21 21 R = 0.394, Min.fun. = 0.548, = 0.164, Ra = 0.547 Try 10, CC All/Weak 12.74 / 3.00, best 48.20 / 29.48, best PATFOM 4.24 PATFOM 0.45 ----------------------------------------------------------------------------- PSUM 11.48 PSMF Peaks: 112 108 108 105 101 96 94 66 57 56 55 55 51 50 49 49 Try 11:20 Peaks 99 93 92 90 90 90 89 88 88 87 85 82 81 81 72 71 41 24 22 22 R = 0.266, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 11, CC All/Weak 48.21 / 29.51, best 48.21 / 29.51, best PATFOM 4.24 PATFOM 4.26 ----------------------------------------------------------------------------- PSUM 11.85 PSMF Peaks: 243 161 103 91 90 83 80 78 77 71 67 66 64 64 61 60 Try 12:20 Peaks 99 53 44 40 38 35 34 33 32 31 30 30 27 25 24 24 20 19 19 19 R = 0.398, Min.fun. = 0.543, = 0.173, Ra = 0.541 Try 12, CC All/Weak 11.67 / 1.21, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 14.52 PSMF Peaks: 158 119 86 84 81 81 80 80 77 76 76 76 73 69 63 60 59 Try 13:20 Peaks 99 71 50 42 40 39 38 38 38 38 38 36 33 28 26 25 24 20 19 18 R = 0.396, Min.fun. = 0.551, = 0.159, Ra = 0.548 Try 13, CC All/Weak 11.74 / 0.74, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.56 ----------------------------------------------------------------------------- PSUM 6.74 PSMF Peaks: 140 137 135 131 125 112 107 103 98 97 95 91 87 84 78 Try 14:20 Peaks 99 98 76 73 64 61 61 60 58 56 53 53 51 49 48 48 46 44 43 36 R = 0.395, Min.fun. = 0.574, = 0.129, Ra = 0.573 Try 14, CC All/Weak 11.51 / 2.01, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.49 ----------------------------------------------------------------------------- PSUM 14.91 PSMF Peaks: 148 142 116 88 87 78 76 76 72 72 72 71 67 66 64 64 Try 15:20 Peaks 99 77 50 48 41 39 38 37 36 36 31 31 29 28 28 25 24 23 23 22 R = 0.405, Min.fun. = 0.559, = 0.150, Ra = 0.562 Try 15, CC All/Weak 10.93 / 0.86, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 8.97 PSMF Peaks: 182 114 110 107 96 94 93 89 88 85 84 82 81 80 78 78 Try 16:20 Peaks 99 72 71 54 50 46 44 43 43 40 38 38 37 36 33 32 28 27 26 25 R = 0.395, Min.fun. = 0.560, = 0.147, Ra = 0.531 Try 16, CC All/Weak 10.71 / 2.00, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.53 ----------------------------------------------------------------------------- PSUM 13.94 PSMF Peaks: 258 115 107 106 97 93 87 82 82 80 79 78 69 67 67 67 Try 17:20 Peaks 99 71 58 46 46 46 44 42 42 42 41 40 40 39 37 32 30 30 28 26 R = 0.408, Min.fun. = 0.576, = 0.127, Ra = 0.580 Try 17, CC All/Weak 12.49 / 3.37, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.40 ----------------------------------------------------------------------------- PSUM 10.83 PSMF Peaks: 125 119 112 111 103 103 102 100 91 86 80 79 79 78 77 Try 18:20 Peaks 99 81 51 47 42 41 40 36 35 34 34 33 33 32 32 30 29 29 25 24 R = 0.401, Min.fun. = 0.566, = 0.142, Ra = 0.573 Try 18, CC All/Weak 11.85 / 2.06, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.54 ----------------------------------------------------------------------------- PSUM 4.26 PSMF Peaks: 143 140 135 114 110 105 93 92 89 89 82 80 80 80 78 76 Try 19:20 Peaks 99 68 67 59 57 55 53 52 51 49 47 46 45 44 37 36 36 31 29 29 R = 0.405, Min.fun. = 0.575, = 0.127, Ra = 0.589 Try 19, CC All/Weak 12.84 / 2.50, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 7.85 PSMF Peaks: 124 122 116 115 105 94 88 87 85 81 77 75 72 71 65 65 Try 20:20 Peaks 99 87 55 55 54 51 49 47 46 44 43 42 41 39 39 37 34 33 31 28 R = 0.384, Min.fun. = 0.569, = 0.136, Ra = 0.578 Try 20, CC All/Weak 11.37 / 2.13, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 5.70 PSMF Peaks: 130 113 113 99 97 89 87 83 82 80 79 69 69 69 68 67 67 Try 21:20 Peaks 99 60 40 39 35 33 33 32 31 30 29 28 26 26 26 24 24 24 24 19 R = 0.397, Min.fun. = 0.552, = 0.162, Ra = 0.561 Try 21, CC All/Weak 12.61 / 4.09, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 8.62 PSMF Peaks: 174 144 118 113 111 111 107 104 98 91 81 81 76 73 73 Try 22:20 Peaks 99 97 61 54 50 47 47 46 42 40 38 36 36 34 33 33 32 30 30 25 R = 0.401, Min.fun. = 0.566, = 0.140, Ra = 0.575 Try 22, CC All/Weak 11.28 / 0.72, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 8.16 PSMF Peaks: 121 118 114 110 103 100 99 98 92 90 88 87 87 86 86 84 Try 23:20 Peaks 99 92 54 53 51 50 48 46 44 43 42 40 39 37 37 36 36 34 33 33 R = 0.396, Min.fun. = 0.562, = 0.144, Ra = 0.547 Try 23, CC All/Weak 12.64 / 3.62, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 10.17 PSMF Peaks: 158 150 119 96 91 86 86 81 76 72 69 68 68 68 67 65 Try 24:20 Peaks 99 81 44 39 38 37 36 34 33 33 32 31 29 28 28 27 26 26 25 23 R = 0.402, Min.fun. = 0.556, = 0.153, Ra = 0.551 Try 24, CC All/Weak 12.54 / 4.26, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 7.65 PSMF Peaks: 143 141 130 109 107 101 95 79 73 73 72 72 68 68 66 66 Try 25:20 Peaks 99 81 70 54 50 45 43 42 41 39 39 38 38 37 34 33 33 32 27 24 R = 0.405, Min.fun. = 0.571, = 0.134, Ra = 0.583 Try 25, CC All/Weak 12.64 / 3.68, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.30 ----------------------------------------------------------------------------- PSUM 9.19 PSMF Peaks: 126 121 114 110 101 101 99 97 95 93 88 87 86 85 81 81 Try 26:20 Peaks 99 79 57 56 55 53 49 49 47 46 45 43 41 39 37 35 34 33 32 31 R = 0.404, Min.fun. = 0.567, = 0.136, Ra = 0.564 Try 26, CC All/Weak 10.56 / 0.72, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 11.90 PSMF Peaks: 141 117 98 95 93 91 88 76 62 61 60 59 57 57 57 55 53 Try 27:20 Peaks 99 92 92 90 90 89 89 87 87 87 83 81 81 80 72 71 42 25 22 21 R = 0.267, Min.fun. = 0.482, = 0.255, Ra = 0.357 Try 27, CC All/Weak 48.11 / 29.31, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 4.25 ----------------------------------------------------------------------------- PSUM 7.48 PSMF Peaks: 157 151 135 86 81 79 76 71 70 69 67 65 64 62 62 61 60 Try 28:20 Peaks 99 96 66 56 49 49 48 48 47 47 45 44 42 41 41 39 38 31 30 30 R = 0.395, Min.fun. = 0.570, = 0.135, Ra = 0.565 Try 28, CC All/Weak 10.88 / 0.15, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.37 ----------------------------------------------------------------------------- PSUM 9.30 PSMF Peaks: 168 135 128 106 97 95 87 86 85 80 78 78 70 69 68 64 Try 29:20 Peaks 99 87 54 48 44 39 38 38 38 35 34 33 32 31 30 30 29 28 28 26 R = 0.410, Min.fun. = 0.553, = 0.155, Ra = 0.555 Try 29, CC All/Weak 12.30 / 2.01, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 10.55 PSMF Peaks: 159 152 107 104 95 87 79 77 63 62 61 57 55 54 53 51 Try 30:20 Peaks 99 92 91 90 90 90 89 87 87 87 84 82 81 80 73 71 42 25 22 22 R = 0.265, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 30, CC All/Weak 48.10 / 29.23, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 4.25 ----------------------------------------------------------------------------- PSUM 10.08 PSMF Peaks: 127 116 107 102 100 96 94 93 92 91 90 89 87 82 75 75 Try 31:20 Peaks 99 86 64 63 56 55 53 53 51 49 49 48 44 42 41 32 31 29 28 27 R = 0.403, Min.fun. = 0.569, = 0.134, Ra = 0.570 Try 31, CC All/Weak 10.80 / 1.24, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.66 ----------------------------------------------------------------------------- PSUM 9.44 PSMF Peaks: 170 135 111 105 103 101 96 92 89 86 84 82 79 79 66 65 Try 32:20 Peaks 99 83 57 50 47 46 46 46 45 43 41 40 37 36 35 34 34 33 33 32 R = 0.399, Min.fun. = 0.557, = 0.150, Ra = 0.530 Try 32, CC All/Weak 12.88 / 1.77, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.34 ----------------------------------------------------------------------------- PSUM 8.03 PSMF Peaks: 145 132 118 113 104 102 92 91 90 85 84 82 81 79 76 75 Try 33:20 Peaks 99 97 95 69 66 62 59 58 51 51 50 50 49 47 46 43 38 37 33 33 R = 0.398, Min.fun. = 0.569, = 0.138, Ra = 0.556 Try 33, CC All/Weak 12.27 / 1.34, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.56 ----------------------------------------------------------------------------- PSUM 8.67 PSMF Peaks: 187 141 98 94 91 86 82 80 79 79 75 74 74 72 69 68 65 Try 34:20 Peaks 99 80 57 46 45 43 40 37 35 34 34 34 31 29 29 28 27 27 26 24 R = 0.404, Min.fun. = 0.560, = 0.149, Ra = 0.558 Try 34, CC All/Weak 12.91 / 2.45, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 13.23 PSMF Peaks: 144 125 125 113 108 107 107 102 96 92 90 90 89 84 82 Try 35:20 Peaks 99 65 58 49 45 45 44 43 38 37 35 34 33 32 31 31 30 29 26 26 R = 0.396, Min.fun. = 0.564, = 0.143, Ra = 0.565 Try 35, CC All/Weak 11.70 / 2.19, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 9.25 PSMF Peaks: 181 175 168 143 135 117 116 113 106 104 99 96 93 90 Try 36:20 Peaks 99 56 51 47 42 40 40 39 38 38 37 36 36 35 34 33 33 27 25 24 R = 0.395, Min.fun. = 0.560, = 0.148, Ra = 0.550 Try 36, CC All/Weak 13.07 / 3.24, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.43 ----------------------------------------------------------------------------- PSUM 10.03 PSMF Peaks: 119 110 100 100 98 94 83 81 78 74 72 71 70 68 68 67 Try 37:20 Peaks 99 90 89 89 85 73 66 59 58 57 57 54 51 46 45 44 43 39 39 34 R = 0.397, Min.fun. = 0.573, = 0.130, Ra = 0.569 Try 37, CC All/Weak 11.03 / 0.42, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 12.72 PSMF Peaks: 145 118 115 107 94 90 85 77 74 72 68 67 65 65 65 65 Try 38:20 Peaks 99 56 52 51 50 44 42 40 37 36 35 35 35 32 30 28 27 27 24 24 R = 0.392, Min.fun. = 0.559, = 0.151, Ra = 0.547 Try 38, CC All/Weak 11.50 / 2.69, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.47 ----------------------------------------------------------------------------- PSUM 11.51 PSMF Peaks: 135 134 125 120 107 96 89 83 80 79 71 70 70 69 67 67 Try 39:20 Peaks 99 87 83 69 64 63 62 60 56 55 53 52 52 49 48 48 47 46 46 42 R = 0.414, Min.fun. = 0.578, = 0.125, Ra = 0.595 Try 39, CC All/Weak 11.46 / 0.64, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 0.35 ----------------------------------------------------------------------------- PSUM 20.63 PSMF Peaks: 143 123 118 84 81 67 64 59 56 45 44 42 42 41 39 35 Try 40:20 Peaks 99 92 91 90 90 90 89 87 87 87 84 82 81 80 73 71 41 25 23 22 R = 0.265, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 40, CC All/Weak 48.10 / 29.24, best 48.21 / 29.51, best PATFOM 4.26 PATFOM 4.29 ----------------------------------------------------------------------------- PSUM 7.19 PSMF Peaks: 161 113 111 107 99 94 94 93 91 89 88 85 84 83 83 79 Try 41:20 Peaks 99 94 67 65 61 59 59 55 52 45 44 37 35 32 31 30 28 28 27 26 R = 0.390, Min.fun. = 0.562, = 0.146, Ra = 0.547 Try 41, CC All/Weak 12.50 / 2.04, best 48.21 / 29.51, best PATFOM 4.29 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 15.47 PSMF Peaks: 169 158 109 109 103 83 81 79 79 73 73 72 71 70 69 67 Try 42:20 Peaks 99 94 91 89 89 88 88 87 87 85 83 82 80 78 71 70 41 24 20 14 R = 0.270, Min.fun. = 0.485, = 0.253, Ra = 0.363 Try 42, CC All/Weak 47.74 / 29.15, best 48.21 / 29.51, best PATFOM 4.29 PATFOM 4.32 ----------------------------------------------------------------------------- PSUM 6.06 PSMF Peaks: 179 134 105 99 89 85 85 78 77 77 77 75 75 73 71 70 69 Try 43:20 Peaks 99 46 46 42 36 35 35 34 32 32 30 29 28 27 27 25 24 24 24 22 R = 0.400, Min.fun. = 0.549, = 0.163, Ra = 0.557 Try 43, CC All/Weak 12.58 / 3.03, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 9.28 PSMF Peaks: 193 142 111 109 104 97 90 87 87 87 80 75 75 70 70 69 Try 44:20 Peaks 99 90 56 51 47 45 44 42 42 39 36 36 32 31 31 30 28 27 26 24 R = 0.394, Min.fun. = 0.564, = 0.141, Ra = 0.564 Try 44, CC All/Weak 11.46 / 2.09, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.33 ----------------------------------------------------------------------------- PSUM 10.91 PSMF Peaks: 263 134 126 99 98 88 86 85 84 84 84 83 77 76 75 72 Try 45:20 Peaks 99 90 69 63 59 57 55 54 52 42 42 42 41 41 33 31 31 30 30 25 R = 0.407, Min.fun. = 0.573, = 0.133, Ra = 0.573 Try 45, CC All/Weak 10.93 / 0.92, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.30 ----------------------------------------------------------------------------- PSUM 11.72 PSMF Peaks: 134 128 126 118 112 96 90 89 85 85 83 80 80 78 77 76 Try 46:20 Peaks 99 63 59 50 47 45 39 38 38 38 32 31 29 29 28 27 26 26 25 24 R = 0.394, Min.fun. = 0.557, = 0.153, Ra = 0.550 Try 46, CC All/Weak 12.19 / 2.15, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.34 ----------------------------------------------------------------------------- PSUM 8.10 PSMF Peaks: 149 147 106 98 95 93 89 86 84 84 82 80 76 75 72 71 69 Try 47:20 Peaks 99 93 63 58 48 47 44 43 41 40 39 39 38 37 35 35 35 34 33 29 R = 0.380, Min.fun. = 0.566, = 0.144, Ra = 0.548 Try 47, CC All/Weak 13.08 / 2.53, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.63 ----------------------------------------------------------------------------- PSUM 8.33 PSMF Peaks: 191 164 119 113 113 109 107 101 92 89 86 86 86 85 84 Try 48:20 Peaks 99 71 59 58 48 47 45 44 42 41 41 40 40 38 38 33 29 29 26 24 R = 0.405, Min.fun. = 0.571, = 0.132, Ra = 0.584 Try 48, CC All/Weak 11.46 / 1.54, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.24 ----------------------------------------------------------------------------- PSUM 5.60 PSMF Peaks: 145 132 123 105 103 101 97 96 88 85 84 78 77 77 74 74 Try 49:20 Peaks 99 78 55 52 47 46 44 43 43 41 39 37 36 34 33 31 31 29 27 25 R = 0.396, Min.fun. = 0.568, = 0.138, Ra = 0.558 Try 49, CC All/Weak 12.63 / 2.03, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.30 ----------------------------------------------------------------------------- PSUM 7.06 PSMF Peaks: 137 125 110 108 100 97 94 94 83 78 78 77 76 75 75 73 Try 50:20 Peaks 99 70 48 43 40 39 37 34 32 32 31 31 31 25 23 22 22 21 19 16 R = 0.401, Min.fun. = 0.547, = 0.165, Ra = 0.547 Try 50, CC All/Weak 12.40 / 3.01, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.53 ----------------------------------------------------------------------------- PSUM 25.06 PSMF Peaks: 130 106 99 88 77 73 68 62 55 55 55 51 48 47 46 46 45 Try 51:20 Peaks 99 92 92 90 90 90 90 88 88 88 84 82 81 80 73 71 41 24 22 22 R = 0.265, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 51, CC All/Weak 48.18 / 29.45, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 4.26 ----------------------------------------------------------------------------- PSUM 11.25 PSMF Peaks: 166 129 128 100 98 93 89 87 77 77 73 73 68 64 62 62 Try 52:20 Peaks 99 89 42 42 36 36 34 34 33 33 32 32 31 31 30 25 22 22 21 17 R = 0.394, Min.fun. = 0.558, = 0.152, Ra = 0.559 Try 52, CC All/Weak 11.63 / 3.21, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.47 ----------------------------------------------------------------------------- PSUM 7.03 PSMF Peaks: 151 117 117 106 91 89 88 88 86 82 75 72 71 71 70 70 Try 53:20 Peaks 99 67 67 60 51 51 49 49 47 45 45 44 43 40 38 36 36 36 30 29 R = 0.399, Min.fun. = 0.569, = 0.134, Ra = 0.574 Try 53, CC All/Weak 11.33 / 2.27, best 48.21 / 29.51, best PATFOM 4.32 PATFOM 0.43 ----------------------------------------------------------------------------- PSUM 16.07 PSMF Peaks: 142 139 108 103 103 102 100 95 93 72 72 71 61 59 58 Try 54:20 Peaks 99 93 92 90 90 90 89 87 87 87 85 82 81 81 72 71 42 24 22 22 R = 0.265, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 54, CC All/Weak 48.21 / 29.52, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 4.25 ----------------------------------------------------------------------------- PSUM 10.29 PSMF Peaks: 155 124 121 119 108 102 96 92 85 84 82 80 74 74 71 Try 55:20 Peaks 99 98 67 64 60 55 54 53 49 46 43 42 40 36 34 33 32 30 30 29 R = 0.396, Min.fun. = 0.568, = 0.137, Ra = 0.567 Try 55, CC All/Weak 11.36 / 2.48, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 10.05 PSMF Peaks: 157 129 128 110 110 99 96 85 80 79 78 77 75 72 70 68 Try 56:20 Peaks 99 80 44 41 39 38 37 37 36 35 35 34 32 32 31 31 30 28 26 25 R = 0.409, Min.fun. = 0.562, = 0.145, Ra = 0.566 Try 56, CC All/Weak 12.81 / 3.41, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.41 ----------------------------------------------------------------------------- PSUM 14.23 PSMF Peaks: 162 136 119 109 101 85 84 77 75 74 74 73 73 72 68 66 Try 57:20 Peaks 99 97 65 60 57 53 51 48 48 45 44 44 43 42 37 37 36 36 31 27 R = 0.392, Min.fun. = 0.567, = 0.137, Ra = 0.567 Try 57, CC All/Weak 11.85 / 1.83, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 9.64 PSMF Peaks: 212 132 123 113 113 110 107 106 86 78 77 77 76 74 70 Try 58:20 Peaks 99 53 43 40 37 36 34 33 33 30 28 28 28 26 26 26 25 25 25 21 R = 0.396, Min.fun. = 0.555, = 0.158, Ra = 0.552 Try 58, CC All/Weak 12.56 / 3.86, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.36 ----------------------------------------------------------------------------- PSUM 6.80 PSMF Peaks: 161 138 122 111 108 108 107 95 89 88 87 85 84 83 83 Try 59:20 Peaks 99 80 63 55 54 51 51 47 46 46 46 44 42 33 31 31 30 29 28 27 R = 0.375, Min.fun. = 0.573, = 0.131, Ra = 0.572 Try 59, CC All/Weak 12.68 / 2.70, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.18 ----------------------------------------------------------------------------- PSUM 13.49 PSMF Peaks: 196 137 92 91 91 79 78 77 75 74 72 71 69 67 67 65 64 Try 60:20 Peaks 99 52 45 37 34 30 30 30 29 29 27 27 26 26 24 22 22 21 20 20 R = 0.380, Min.fun. = 0.530, = 0.186, Ra = 0.532 Try 60, CC All/Weak 13.17 / 2.40, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.53 ----------------------------------------------------------------------------- PSUM 9.96 PSMF Peaks: 122 117 108 101 94 93 89 87 84 82 79 74 72 72 71 70 Try 61:20 Peaks 99 82 69 66 56 51 50 50 47 43 43 40 38 36 34 32 31 31 27 23 R = 0.395, Min.fun. = 0.563, = 0.146, Ra = 0.565 Try 61, CC All/Weak 12.96 / 3.14, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.51 ----------------------------------------------------------------------------- PSUM 15.20 PSMF Peaks: 185 116 93 85 78 71 67 63 63 61 61 59 59 57 57 55 55 Try 62:20 Peaks 99 64 44 39 37 32 29 28 28 28 28 27 25 25 25 25 24 23 23 23 R = 0.388, Min.fun. = 0.558, = 0.153, Ra = 0.557 Try 62, CC All/Weak 12.27 / 1.58, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.29 ----------------------------------------------------------------------------- PSUM 11.94 PSMF Peaks: 167 127 123 122 118 105 103 98 93 80 79 78 76 74 74 Try 63:20 Peaks 99 87 61 52 50 49 48 46 45 39 39 37 32 30 27 26 25 24 24 22 R = 0.392, Min.fun. = 0.565, = 0.140, Ra = 0.560 Try 63, CC All/Weak 12.11 / 2.29, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.38 ----------------------------------------------------------------------------- PSUM 9.52 PSMF Peaks: 130 127 123 118 118 95 91 89 79 77 75 72 71 65 63 62 Try 64:20 Peaks 99 92 91 90 89 89 88 88 87 87 85 81 81 79 72 71 41 25 22 21 R = 0.266, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 64, CC All/Weak 48.17 / 29.29, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 4.26 ----------------------------------------------------------------------------- PSUM 9.84 PSMF Peaks: 187 117 94 93 79 71 67 66 63 62 62 60 58 57 55 55 54 Try 65:20 Peaks 99 59 58 44 43 41 39 37 36 36 35 35 34 33 33 29 26 23 23 22 R = 0.395, Min.fun. = 0.565, = 0.142, Ra = 0.573 Try 65, CC All/Weak 12.79 / 0.75, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.29 ----------------------------------------------------------------------------- PSUM 7.99 PSMF Peaks: 241 125 116 110 106 101 100 97 96 91 88 83 80 80 79 Try 66:20 Peaks 99 70 56 54 48 48 47 47 46 40 40 40 39 33 33 32 31 28 27 24 R = 0.393, Min.fun. = 0.562, = 0.142, Ra = 0.569 Try 66, CC All/Weak 11.98 / 2.73, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.41 ----------------------------------------------------------------------------- PSUM 8.62 PSMF Peaks: 181 117 104 98 96 91 87 83 82 80 77 76 75 71 70 68 67 Try 67:20 Peaks 99 85 65 57 50 50 49 47 45 44 40 38 37 35 35 33 33 32 28 26 R = 0.413, Min.fun. = 0.566, = 0.141, Ra = 0.576 Try 67, CC All/Weak 11.61 / 2.34, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.32 ----------------------------------------------------------------------------- PSUM 5.50 PSMF Peaks: 163 145 142 108 105 100 100 95 87 87 84 84 83 83 81 Try 68:20 Peaks 99 84 45 43 41 40 37 36 36 35 35 34 34 32 30 29 28 27 27 25 R = 0.390, Min.fun. = 0.564, = 0.143, Ra = 0.566 Try 68, CC All/Weak 12.34 / 4.52, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.36 ----------------------------------------------------------------------------- PSUM 5.11 PSMF Peaks: 214 138 111 104 103 98 91 90 84 83 81 79 78 71 69 69 Try 69:20 Peaks 99 97 82 59 59 56 55 54 51 44 40 38 37 36 34 33 33 31 31 29 R = 0.397, Min.fun. = 0.573, = 0.130, Ra = 0.572 Try 69, CC All/Weak 13.45 / 4.47, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.48 ----------------------------------------------------------------------------- PSUM 10.34 PSMF Peaks: 155 122 115 109 102 99 95 90 87 85 83 83 80 79 75 72 Try 70:20 Peaks 99 78 53 49 47 39 39 39 37 35 34 34 32 31 31 27 26 25 24 24 R = 0.392, Min.fun. = 0.562, = 0.145, Ra = 0.569 Try 70, CC All/Weak 11.56 / 1.27, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.35 ----------------------------------------------------------------------------- PSUM 7.29 PSMF Peaks: 181 147 133 116 114 105 103 98 98 96 94 88 84 84 84 Try 71:20 Peaks 99 52 48 40 40 39 38 37 36 36 35 35 32 30 27 27 27 26 25 23 R = 0.387, Min.fun. = 0.553, = 0.155, Ra = 0.559 Try 71, CC All/Weak 11.91 / 1.65, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 5.13 PSMF Peaks: 184 131 113 111 100 91 89 88 87 86 82 80 77 77 76 75 Try 72:20 Peaks 99 85 59 48 43 41 39 38 38 36 36 35 35 31 31 31 30 28 28 27 R = 0.393, Min.fun. = 0.555, = 0.156, Ra = 0.552 Try 72, CC All/Weak 12.67 / 1.35, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.49 ----------------------------------------------------------------------------- PSUM 9.87 PSMF Peaks: 127 127 112 105 104 98 96 96 96 95 95 94 91 91 91 89 Try 73:20 Peaks 99 63 62 51 48 47 45 40 39 37 35 33 33 32 32 30 30 30 27 27 R = 0.408, Min.fun. = 0.566, = 0.141, Ra = 0.587 Try 73, CC All/Weak 11.20 / 2.07, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.23 ----------------------------------------------------------------------------- PSUM 10.70 PSMF Peaks: 131 101 100 100 85 84 76 72 69 68 68 67 67 67 66 66 Try 74:20 Peaks 99 61 39 39 39 38 37 37 35 34 33 30 30 28 27 26 26 25 24 24 R = 0.395, Min.fun. = 0.561, = 0.148, Ra = 0.565 Try 74, CC All/Weak 13.06 / 3.65, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.47 ----------------------------------------------------------------------------- PSUM 11.03 PSMF Peaks: 148 143 106 96 81 80 77 76 70 70 69 69 63 62 60 59 Try 75:20 Peaks 99 66 55 43 37 36 34 32 31 31 31 30 30 29 29 28 28 28 26 22 R = 0.393, Min.fun. = 0.556, = 0.153, Ra = 0.568 Try 75, CC All/Weak 12.35 / 0.69, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.39 ----------------------------------------------------------------------------- PSUM 18.78 PSMF Peaks: 115 111 109 85 75 70 69 65 62 51 50 50 47 44 43 43 Try 76:20 Peaks 99 92 91 90 90 90 89 87 87 87 84 82 81 80 73 71 41 25 23 22 R = 0.265, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 76, CC All/Weak 48.08 / 29.23, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 4.25 ----------------------------------------------------------------------------- PSUM 8.24 PSMF Peaks: 232 106 95 93 85 84 83 77 74 74 72 72 71 71 68 67 67 Try 77:20 Peaks 99 74 65 55 50 50 50 48 45 44 44 42 42 40 30 30 28 27 26 24 R = 0.387, Min.fun. = 0.567, = 0.141, Ra = 0.563 Try 77, CC All/Weak 12.62 / 2.48, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.29 ----------------------------------------------------------------------------- PSUM 11.95 PSMF Peaks: 202 133 116 94 94 92 90 77 69 68 68 65 65 65 64 64 Try 78:20 Peaks 99 83 51 50 50 48 43 43 38 37 37 33 30 26 26 26 25 24 24 21 R = 0.395, Min.fun. = 0.563, = 0.146, Ra = 0.558 Try 78, CC All/Weak 11.98 / 2.11, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.38 ----------------------------------------------------------------------------- PSUM 8.09 PSMF Peaks: 223 116 104 98 97 97 96 95 80 80 77 75 75 74 72 71 71 Try 79:20 Peaks 99 55 53 46 45 43 40 35 34 33 30 29 28 27 26 25 23 23 21 21 R = 0.384, Min.fun. = 0.557, = 0.156, Ra = 0.555 Try 79, CC All/Weak 13.11 / 3.27, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.37 ----------------------------------------------------------------------------- PSUM 13.56 PSMF Peaks: 109 105 105 101 100 87 85 66 64 64 61 57 50 46 46 44 Try 80:20 Peaks 99 92 92 90 89 89 89 87 87 87 83 81 81 80 72 71 42 25 22 21 R = 0.267, Min.fun. = 0.482, = 0.255, Ra = 0.357 Try 80, CC All/Weak 48.11 / 29.31, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 4.25 ----------------------------------------------------------------------------- PSUM 8.32 PSMF Peaks: 174 126 101 98 96 93 90 90 86 82 79 76 69 68 68 67 66 Try 81:20 Peaks 99 93 63 53 50 46 44 44 41 38 34 34 32 31 31 30 30 29 29 28 R = 0.397, Min.fun. = 0.554, = 0.156, Ra = 0.546 Try 81, CC All/Weak 12.26 / 2.15, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 9.31 PSMF Peaks: 169 154 101 92 88 78 77 74 70 64 63 60 60 59 59 56 55 Try 82:20 Peaks 99 75 42 38 34 33 32 31 31 31 30 29 28 27 26 26 25 24 19 18 R = 0.395, Min.fun. = 0.542, = 0.176, Ra = 0.541 Try 82, CC All/Weak 14.79 / 5.34, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.64 ----------------------------------------------------------------------------- PSUM 6.47 PSMF Peaks: 115 102 101 98 96 89 87 84 83 83 77 76 76 75 73 73 73 Try 83:20 Peaks 99 58 54 48 46 44 38 36 35 34 33 32 31 30 30 27 27 26 26 23 R = 0.398, Min.fun. = 0.554, = 0.157, Ra = 0.562 Try 83, CC All/Weak 13.08 / 1.24, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.46 ----------------------------------------------------------------------------- PSUM 9.70 PSMF Peaks: 239 144 141 104 102 102 98 94 91 91 90 80 79 79 73 73 Try 84:20 Peaks 99 91 62 60 53 52 50 44 42 41 40 37 37 36 35 34 34 32 27 27 R = 0.398, Min.fun. = 0.565, = 0.142, Ra = 0.568 Try 84, CC All/Weak 11.54 / 2.49, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.44 ----------------------------------------------------------------------------- PSUM 11.64 PSMF Peaks: 169 109 98 94 93 87 84 82 81 80 78 77 76 75 75 75 75 Try 85:20 Peaks 99 84 65 51 45 38 37 37 36 35 35 34 30 26 25 24 23 23 22 22 R = 0.386, Min.fun. = 0.551, = 0.159, Ra = 0.524 Try 85, CC All/Weak 12.47 / 1.62, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.48 ----------------------------------------------------------------------------- PSUM 9.39 PSMF Peaks: 171 147 112 111 104 104 100 99 96 93 92 87 84 82 78 Try 86:20 Peaks 99 47 41 40 39 38 37 37 36 36 36 35 32 28 28 27 25 22 22 22 R = 0.394, Min.fun. = 0.550, = 0.158, Ra = 0.557 Try 86, CC All/Weak 12.89 / 2.26, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.34 ----------------------------------------------------------------------------- PSUM 10.25 PSMF Peaks: 189 149 136 116 116 114 113 111 107 106 104 98 96 95 Try 87:20 Peaks 99 67 63 49 49 42 42 41 40 38 37 37 36 34 33 32 32 30 27 24 R = 0.396, Min.fun. = 0.560, = 0.149, Ra = 0.555 Try 87, CC All/Weak 12.39 / 2.90, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.42 ----------------------------------------------------------------------------- PSUM 16.32 PSMF Peaks: 168 157 93 90 85 78 70 69 66 65 65 63 61 60 60 60 59 Try 88:20 Peaks 99 84 50 49 49 48 47 44 44 40 40 38 37 36 35 32 32 32 27 27 R = 0.391, Min.fun. = 0.560, = 0.147, Ra = 0.566 Try 88, CC All/Weak 12.19 / 2.37, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.61 ----------------------------------------------------------------------------- PSUM 12.88 PSMF Peaks: 131 119 115 112 111 82 63 61 60 57 57 57 54 52 51 48 Try 89:20 Peaks 99 92 92 90 90 90 89 88 87 87 84 81 81 80 73 71 41 24 23 22 R = 0.266, Min.fun. = 0.483, = 0.254, Ra = 0.358 Try 89, CC All/Weak 48.20 / 29.48, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 4.24 ----------------------------------------------------------------------------- PSUM 8.29 PSMF Peaks: 169 129 100 88 80 78 75 74 74 73 73 73 72 70 70 68 67 Try 90:20 Peaks 99 81 73 57 50 48 46 43 43 39 37 33 33 32 31 30 25 25 24 23 R = 0.402, Min.fun. = 0.563, = 0.144, Ra = 0.562 Try 90, CC All/Weak 13.27 / 2.83, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.45 ----------------------------------------------------------------------------- PSUM 5.32 PSMF Peaks: 142 125 117 109 102 100 99 95 95 93 90 83 82 82 76 76 Try 91:20 Peaks 99 81 65 64 52 49 47 43 40 40 39 37 37 37 34 33 33 31 29 28 R = 0.405, Min.fun. = 0.570, = 0.134, Ra = 0.564 Try 91, CC All/Weak 11.64 / 2.54, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 9.02 PSMF Peaks: 181 130 129 94 90 86 84 78 77 72 71 71 69 66 65 64 63 Try 92:20 Peaks 99 67 59 43 38 37 37 35 35 33 33 32 30 29 28 27 24 21 20 19 R = 0.409, Min.fun. = 0.557, = 0.154, Ra = 0.579 Try 92, CC All/Weak 11.81 / 1.29, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.43 ----------------------------------------------------------------------------- PSUM 6.85 PSMF Peaks: 143 127 117 98 98 91 90 89 87 87 85 81 78 77 76 71 70 Try 93:20 Peaks 99 79 57 49 48 47 46 43 41 41 40 36 36 35 34 34 32 31 27 25 R = 0.408, Min.fun. = 0.569, = 0.137, Ra = 0.578 Try 93, CC All/Weak 12.67 / 3.32, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.42 ----------------------------------------------------------------------------- PSUM 8.20 PSMF Peaks: 167 140 134 122 114 114 112 92 90 88 87 87 87 83 83 Try 94:20 Peaks 99 62 60 52 52 51 46 44 44 42 41 39 37 34 33 32 28 28 26 26 R = 0.399, Min.fun. = 0.567, = 0.140, Ra = 0.551 Try 94, CC All/Weak 12.26 / 2.24, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.31 ----------------------------------------------------------------------------- PSUM 9.61 PSMF Peaks: 127 118 99 98 96 96 95 90 89 88 88 86 84 80 79 79 77 Try 95:20 Peaks 99 87 63 60 53 51 45 45 45 45 41 40 39 37 36 36 30 27 27 26 R = 0.402, Min.fun. = 0.572, = 0.131, Ra = 0.592 Try 95, CC All/Weak 12.55 / 2.49, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.47 ----------------------------------------------------------------------------- PSUM 12.57 PSMF Peaks: 140 139 125 116 110 110 104 103 99 93 91 90 89 88 85 Try 96:20 Peaks 99 78 49 49 44 44 41 40 39 39 35 32 32 32 31 30 27 27 25 24 R = 0.407, Min.fun. = 0.568, = 0.142, Ra = 0.582 Try 96, CC All/Weak 12.15 / 2.72, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.65 ----------------------------------------------------------------------------- PSUM 8.72 PSMF Peaks: 149 133 122 113 95 93 89 76 69 65 65 63 63 62 61 61 Try 97:20 Peaks 99 75 49 48 46 45 42 39 38 36 36 34 32 31 27 27 27 26 26 25 R = 0.398, Min.fun. = 0.563, = 0.147, Ra = 0.568 Try 97, CC All/Weak 12.20 / 1.68, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.42 ----------------------------------------------------------------------------- PSUM 12.55 PSMF Peaks: 187 124 102 98 98 97 93 90 88 81 73 69 67 67 61 60 Try 98:20 Peaks 99 57 34 34 33 32 30 30 27 27 27 26 25 25 24 21 21 21 20 20 R = 0.393, Min.fun. = 0.545, = 0.168, Ra = 0.553 Try 98, CC All/Weak 13.05 / 2.14, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.56 ----------------------------------------------------------------------------- PSUM 6.84 PSMF Peaks: 152 103 101 100 99 97 94 91 87 81 77 76 75 75 71 67 Try 99:20 Peaks 99 76 49 45 39 39 38 36 36 36 34 34 33 32 32 30 28 25 24 21 R = 0.401, Min.fun. = 0.563, = 0.147, Ra = 0.568 Try 99, CC All/Weak 11.72 / 2.65, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.40 ----------------------------------------------------------------------------- PSUM 12.87 PSMF Peaks: 137 133 130 101 98 91 85 82 73 73 72 68 67 66 64 61 Try 100:20 Peaks 99 94 58 52 51 48 42 41 40 37 37 36 36 36 33 33 32 31 26 25 R = 0.402, Min.fun. = 0.561, = 0.146, Ra = 0.542 Try 100, CC All/Weak 13.20 / 3.85, best 48.21 / 29.52, best PATFOM 4.32 PATFOM 0.50 ============================================================================== CPU times required in seconds ----------------------------- 3.2 - Data input and E-values 0.8 - Generate TPR 106.3 - PATS 158.1 - Full symmetry PSMF 81.9 - FIND 0.0 - PLOP 0.0 - GROP 165.8 - All FFTs 30.8 - All peak-searches 0.0 - Rest ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXD finished at 08:31:34 Total time: 546.82 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *************************************************************************** * Information from CCP4Interface script *************************************************************************** $TABLE :SHELXD Occupancy for each site : $GRAPHS : Occupancy for each site :A:1,2 : $$ Site Occupancy$$ $$ 1 1.0000 2 0.9351 3 0.9279 4 0.9124 5 0.9098 6 0.9075 7 0.9042 8 0.8843 9 0.8832 10 0.8818 11 0.8589 12 0.8288 13 0.8190 14 0.8170 15 0.7313 16 0.7177 17 0.4222 18 0.2485 19 0.2312 20 0.2225 21 0.1723 22 0.1621 23 0.1268 24 0.0683 $$ *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** $TABLE :SHELXD CC All/Weak for each try : $SCATTER : CC All/Weak per Try :A:1,2,3 : $$ NTry CC_all CC_weak$$ $$ 1 14.12 3.90 2 11.78 0.84 3 11.46 0.81 4 13.30 3.47 5 12.06 3.64 6 11.46 0.31 7 13.58 4.39 8 48.20 29.48 9 11.36 1.51 10 12.74 3.00 11 48.21 29.51 12 11.67 1.21 13 11.74 0.74 14 11.51 2.01 15 10.93 0.86 16 10.71 2.00 17 12.49 3.37 18 11.85 2.06 19 12.84 2.50 20 11.37 2.13 21 12.61 4.09 22 11.28 0.72 23 12.64 3.62 24 12.54 4.26 25 12.64 3.68 26 10.56 0.72 27 48.11 29.31 28 10.88 0.15 29 12.30 2.01 30 48.10 29.23 31 10.80 1.24 32 12.88 1.77 33 12.27 1.34 34 12.91 2.45 35 11.70 2.19 36 13.07 3.24 37 11.03 0.42 38 11.50 2.69 39 11.46 0.64 40 48.10 29.24 41 12.50 2.04 42 47.74 29.15 43 12.58 3.03 44 11.46 2.09 45 10.93 0.92 46 12.19 2.15 47 13.08 2.53 48 11.46 1.54 49 12.63 2.03 50 12.40 3.01 51 48.18 29.45 52 11.63 3.21 53 11.33 2.27 54 48.21 29.52 55 11.36 2.48 56 12.81 3.41 57 11.85 1.83 58 12.56 3.86 59 12.68 2.70 60 13.17 2.40 61 12.96 3.14 62 12.27 1.58 63 12.11 2.29 64 48.17 29.29 65 12.79 0.75 66 11.98 2.73 67 11.61 2.34 68 12.34 4.52 69 13.45 4.47 70 11.56 1.27 71 11.91 1.65 72 12.67 1.35 73 11.20 2.07 74 13.06 3.65 75 12.35 0.69 76 48.08 29.23 77 12.62 2.48 78 11.98 2.11 79 13.11 3.27 80 48.11 29.31 81 12.26 2.15 82 14.79 5.34 83 13.08 1.24 84 11.54 2.49 85 12.47 1.62 86 12.89 2.26 87 12.39 2.90 88 12.19 2.37 89 48.20 29.48 90 13.27 2.83 91 11.64 2.54 92 11.81 1.29 93 12.67 3.32 94 12.26 2.24 95 12.55 2.49 96 12.15 2.72 97 12.20 1.68 98 13.05 2.14 99 11.72 2.65 100 13.20 3.85 $$ *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Running SHELXE to phase from heavy atom substructure *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Phasing using original heavy atom enantiomorph *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Running SHELXE command: shelxe SHELX_TEST_14_shelxe SHELX_TEST_14_shelxe_fa -s0.5 -m40 -h *************************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2006/3 + + Copyright (C) George M. Sheldrick 2001-6 + + Started at 08:31:34 on 10 Apr 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXE has following modes of action (xx and yy are filename stems): shelxe xx [reads xx.hkl and xx.ins, phases from atoms] shelxe xx yy [normal mode: reads xx.hkl, yy.hkl, yy.res] shelxe xx.phi [reads xx.phi, xx.hkl, xx.ins] shelxe xx.fcf [reads only xx.fcf] shelxe xx.phi yy [reads xx.phi, xx.hkl, xx.ins, yy.hkl] shelxe xx.fcf yy [reads xx.fcf, yy.hkl, yy.res] xx.hkl contains native data, yy.hkl contains FA and alpha and should have been created using SHELXC or XPREP. xx.phi has .phs format but only the starting phases are read from it; if a .phi file is read, the cell and symmetry are read from xx.ins and the native F-values are read from xx.hkl. xx.fcf (from a SHELXL structure refinement) provides cell, symmetry and starting phases. The output phases are written to xx.phs, the log file is written to xx.lst and, if -b is set, improved substructure phases are output to xx.pha and revised heavy atoms to xx.hat. The first two modes provide density modification starting from atoms or phases, the third and fourth modes are for phase extension, the fifth is an inverse cross-Fourier for finding heavy atoms for a second derivative with the same origin as the first, and the last mode is useful to confirm the heavy atom substructure from the final refined phases. For these last two modes, the phases for the inverse Fourier are phi(nat)-alpha, where phi(nat) may be refined (-m etc.) and alpha is taken from yy.hkl. SHELXE normally requires a few command line switches, e.g. shelxe xx yy -m20 -s0.45 -h8 -b would do 20 cycles density modification with a solvent content of 0.45, phasing from the first 8 heavy atoms in the yy.res file assuming that they are also present in the native structure (-h8) and then use the modified density to generate improved heavy atoms (-b). The switch -i may be added to invert the substructure (and if necessary the space group), this writes xx_i.phs instead of xx.phs etc., and so may be run in parallel. The new switch -e may be used to extrapolate the data to the specified resolution (the 'free lunch algorithm'); -e1.0 can produce spectacular results, but since a large number of cycles is required (-m400) and the 'contrast' and 'connectivity' become unreliable, it is best to establish the substructure enantiomorph without -e first. The current values of all parameters are output at the start of the shelxe output, the default values will rarely need changing. Please cite: G.M. Sheldrick (2002), "Macromolecular phasing with SHELXE", Z. Kristallogr. 217, 644-650 whenever SHELXE proves useful. ============================================================================== Cell, symmetry and heavy atoms from: SHELX_TEST_14_shelxe_fa.res DelF from: SHELX_TEST_14_shelxe_fa.hkl Native data from: SHELX_TEST_14_shelxe.hkl Listing file: SHELX_TEST_14_shelxe.lst Phase output file: SHELX_TEST_14_shelxe.phs Summary of parameters to be employed: -f NOT SET: read intensity not F from native .hkl file -i NOT SET: no structure inversion -n NOT SET: resolve 2-fold ambiguity if SAD or SIR -h heavy atoms present in native - use all -b NOT SET: do not output revised heavy atom sites and phases -z NOT SET: sharpen density maps -e NOT SET: fill in missing data up to maximum resolution + 0.2 Angstroms -d 0.000 high resolution limit to be applied to input data -m 40 cycles of density modification -j 5 output pseudo-free CC before every Nth cycle -s 0.500 solvent fraction -c 0.400 fraction of pixels in crossover region -g 1.100 solvent gamma flipping factor -v 1.500 low density reduction factor -w 0.200 weight for retained experimental phases -r 3.00 map resolution (multiplies maximum indices) -l 2 space for 2000000 reflections 24 heavy atoms read from .res file 30618 reflections read from file SHELX_TEST_14_shelxe_fa.hkl 38458 reflections read from file SHELX_TEST_14_shelxe.hkl Maximum resolution of native data = 1.550 Angstroms 8 reflections with d > 1.750 and 0 in range 1.750 > d > 1.750 added Fourier grid = 128 x 128 x 37 0.000 <= z <= 0.125 92 point spherical net set up with radius 2.42A 10 extra Fourier layers will be generated Overall CC between Eobs (from delF) and Ecalc (from heavy atoms) = 28.44% = 0.230 for initial phases = 0.336 after resolving 2-fold ambiguity = 0.389 after including heavy atoms = 0.300, Contrast = 0.154, Connect. = 0.795 for dens.mod. cycle 1 = 0.300, Contrast = 0.285, Connect. = 0.869 for dens.mod. cycle 2 = 0.300, Contrast = 0.446, Connect. = 0.905 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.918 for dens.mod. cycle 4 Pseudo-free CC = 74.13 % = 0.300, Contrast = 0.611, Connect. = 0.923 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.925 for dens.mod. cycle 6 = 0.300, Contrast = 0.661, Connect. = 0.926 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.927 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.928 for dens.mod. cycle 9 Pseudo-free CC = 81.35 % = 0.300, Contrast = 0.682, Connect. = 0.929 for dens.mod. cycle 10 = 0.300, Contrast = 0.684, Connect. = 0.929 for dens.mod. cycle 11 = 0.300, Contrast = 0.686, Connect. = 0.929 for dens.mod. cycle 12 = 0.300, Contrast = 0.687, Connect. = 0.930 for dens.mod. cycle 13 = 0.300, Contrast = 0.688, Connect. = 0.930 for dens.mod. cycle 14 Pseudo-free CC = 82.27 % = 0.300, Contrast = 0.689, Connect. = 0.930 for dens.mod. cycle 15 = 0.300, Contrast = 0.689, Connect. = 0.930 for dens.mod. cycle 16 = 0.300, Contrast = 0.690, Connect. = 0.930 for dens.mod. cycle 17 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 18 = 0.300, Contrast = 0.690, Connect. = 0.930 for dens.mod. cycle 19 Pseudo-free CC = 82.48 % = 0.300, Contrast = 0.690, Connect. = 0.930 for dens.mod. cycle 20 = 0.300, Contrast = 0.690, Connect. = 0.930 for dens.mod. cycle 21 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 22 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 23 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 24 Pseudo-free CC = 82.55 % = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 25 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 26 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 27 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 28 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 29 Pseudo-free CC = 82.60 % = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 30 = 0.300, Contrast = 0.691, Connect. = 0.931 for dens.mod. cycle 31 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 32 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 33 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 34 Pseudo-free CC = 82.57 % = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 35 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 36 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 37 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 38 = 0.300, Contrast = 0.691, Connect. = 0.931 for dens.mod. cycle 39 = 0.300, Contrast = 0.690, Connect. = 0.931 for dens.mod. cycle 40 Mean weight and estimated mapCC as a function of resolution d inf - 3.43 - 2.70 - 2.35 - 2.13 - 1.97 - 1.85 - 1.76 - 1.68 - 1.61 - 1.56 0.736 0.765 0.789 0.803 0.821 0.804 0.805 0.804 0.804 0.769 0.893 0.898 0.913 0.926 0.944 0.939 0.934 0.938 0.953 0.939 N 3859 3875 3846 3845 3955 3945 3661 3961 4152 3359 Pseudo-free CC = 82.57 % ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 08:33:17 Total time: 102.67 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *************************************************************************** * Information from CCP4Interface script *************************************************************************** Phasing using inverted heavy atom enantiomorph *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** Running SHELXE command: shelxe SHELX_TEST_14_shelxe SHELX_TEST_14_shelxe_fa -s0.5 -m40 -h -i *************************************************************************** ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2006/3 + + Copyright (C) George M. Sheldrick 2001-6 + + Started at 08:33:17 on 10 Apr 2006 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SHELXE has following modes of action (xx and yy are filename stems): shelxe xx [reads xx.hkl and xx.ins, phases from atoms] shelxe xx yy [normal mode: reads xx.hkl, yy.hkl, yy.res] shelxe xx.phi [reads xx.phi, xx.hkl, xx.ins] shelxe xx.fcf [reads only xx.fcf] shelxe xx.phi yy [reads xx.phi, xx.hkl, xx.ins, yy.hkl] shelxe xx.fcf yy [reads xx.fcf, yy.hkl, yy.res] xx.hkl contains native data, yy.hkl contains FA and alpha and should have been created using SHELXC or XPREP. xx.phi has .phs format but only the starting phases are read from it; if a .phi file is read, the cell and symmetry are read from xx.ins and the native F-values are read from xx.hkl. xx.fcf (from a SHELXL structure refinement) provides cell, symmetry and starting phases. The output phases are written to xx.phs, the log file is written to xx.lst and, if -b is set, improved substructure phases are output to xx.pha and revised heavy atoms to xx.hat. The first two modes provide density modification starting from atoms or phases, the third and fourth modes are for phase extension, the fifth is an inverse cross-Fourier for finding heavy atoms for a second derivative with the same origin as the first, and the last mode is useful to confirm the heavy atom substructure from the final refined phases. For these last two modes, the phases for the inverse Fourier are phi(nat)-alpha, where phi(nat) may be refined (-m etc.) and alpha is taken from yy.hkl. SHELXE normally requires a few command line switches, e.g. shelxe xx yy -m20 -s0.45 -h8 -b would do 20 cycles density modification with a solvent content of 0.45, phasing from the first 8 heavy atoms in the yy.res file assuming that they are also present in the native structure (-h8) and then use the modified density to generate improved heavy atoms (-b). The switch -i may be added to invert the substructure (and if necessary the space group), this writes xx_i.phs instead of xx.phs etc., and so may be run in parallel. The new switch -e may be used to extrapolate the data to the specified resolution (the 'free lunch algorithm'); -e1.0 can produce spectacular results, but since a large number of cycles is required (-m400) and the 'contrast' and 'connectivity' become unreliable, it is best to establish the substructure enantiomorph without -e first. The current values of all parameters are output at the start of the shelxe output, the default values will rarely need changing. Please cite: G.M. Sheldrick (2002), "Macromolecular phasing with SHELXE", Z. Kristallogr. 217, 644-650 whenever SHELXE proves useful. ============================================================================== Cell, symmetry and heavy atoms from: SHELX_TEST_14_shelxe_fa.res DelF from: SHELX_TEST_14_shelxe_fa.hkl Native data from: SHELX_TEST_14_shelxe.hkl Listing file: SHELX_TEST_14_shelxe_i.lst Phase output file: SHELX_TEST_14_shelxe.phs Summary of parameters to be employed: -f NOT SET: read intensity not F from native .hkl file -i invert HA structure (and space group) -n NOT SET: resolve 2-fold ambiguity if SAD or SIR -h heavy atoms present in native - use all -b NOT SET: do not output revised heavy atom sites and phases -z NOT SET: sharpen density maps -e NOT SET: fill in missing data up to maximum resolution + 0.2 Angstroms -d 0.000 high resolution limit to be applied to input data -m 40 cycles of density modification -j 5 output pseudo-free CC before every Nth cycle -s 0.500 solvent fraction -c 0.400 fraction of pixels in crossover region -g 1.100 solvent gamma flipping factor -v 1.500 low density reduction factor -w 0.200 weight for retained experimental phases -r 3.00 map resolution (multiplies maximum indices) -l 2 space for 2000000 reflections 24 heavy atoms read from .res file 30618 reflections read from file SHELX_TEST_14_shelxe_fa.hkl 38458 reflections read from file SHELX_TEST_14_shelxe.hkl Maximum resolution of native data = 1.550 Angstroms 8 reflections with d > 1.750 and 0 in range 1.750 > d > 1.750 added Fourier grid = 128 x 128 x 37 0.000 <= z <= 0.125 92 point spherical net set up with radius 2.42A 10 extra Fourier layers will be generated ** Space group converted to enantiomorph ** Overall CC between Eobs (from delF) and Ecalc (from heavy atoms) = 28.44% = 0.230 for initial phases = 0.277 after resolving 2-fold ambiguity = 0.351 after including heavy atoms = 0.297, Contrast = 0.103, Connect. = 0.609 for dens.mod. cycle 1 = 0.299, Contrast = 0.107, Connect. = 0.630 for dens.mod. cycle 2 = 0.300, Contrast = 0.102, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.100, Connect. = 0.728 for dens.mod. cycle 4 Pseudo-free CC = 17.79 % = 0.300, Contrast = 0.101, Connect. = 0.759 for dens.mod. cycle 5 = 0.300, Contrast = 0.102, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.104, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.107, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.111, Connect. = 0.824 for dens.mod. cycle 9 Pseudo-free CC = 25.82 % = 0.300, Contrast = 0.114, Connect. = 0.833 for dens.mod. cycle 10 = 0.300, Contrast = 0.117, Connect. = 0.840 for dens.mod. cycle 11 = 0.300, Contrast = 0.120, Connect. = 0.846 for dens.mod. cycle 12 = 0.300, Contrast = 0.123, Connect. = 0.851 for dens.mod. cycle 13 = 0.300, Contrast = 0.126, Connect. = 0.856 for dens.mod. cycle 14 Pseudo-free CC = 30.40 % = 0.300, Contrast = 0.129, Connect. = 0.859 for dens.mod. cycle 15 = 0.300, Contrast = 0.133, Connect. = 0.863 for dens.mod. cycle 16 = 0.300, Contrast = 0.138, Connect. = 0.866 for dens.mod. cycle 17 = 0.300, Contrast = 0.145, Connect. = 0.870 for dens.mod. cycle 18 = 0.300, Contrast = 0.150, Connect. = 0.873 for dens.mod. cycle 19 Pseudo-free CC = 36.01 % = 0.300, Contrast = 0.161, Connect. = 0.877 for dens.mod. cycle 20 = 0.300, Contrast = 0.165, Connect. = 0.879 for dens.mod. cycle 21 = 0.300, Contrast = 0.176, Connect. = 0.882 for dens.mod. cycle 22 = 0.300, Contrast = 0.184, Connect. = 0.884 for dens.mod. cycle 23 = 0.300, Contrast = 0.195, Connect. = 0.887 for dens.mod. cycle 24 Pseudo-free CC = 42.42 % = 0.300, Contrast = 0.204, Connect. = 0.888 for dens.mod. cycle 25 = 0.300, Contrast = 0.220, Connect. = 0.891 for dens.mod. cycle 26 = 0.300, Contrast = 0.231, Connect. = 0.893 for dens.mod. cycle 27 = 0.300, Contrast = 0.247, Connect. = 0.894 for dens.mod. cycle 28 = 0.300, Contrast = 0.257, Connect. = 0.895 for dens.mod. cycle 29 Pseudo-free CC = 47.22 % = 0.300, Contrast = 0.276, Connect. = 0.897 for dens.mod. cycle 30 = 0.300, Contrast = 0.291, Connect. = 0.898 for dens.mod. cycle 31 = 0.300, Contrast = 0.308, Connect. = 0.899 for dens.mod. cycle 32 = 0.300, Contrast = 0.323, Connect. = 0.901 for dens.mod. cycle 33 = 0.300, Contrast = 0.338, Connect. = 0.901 for dens.mod. cycle 34 Pseudo-free CC = 49.70 % = 0.300, Contrast = 0.352, Connect. = 0.903 for dens.mod. cycle 35 = 0.300, Contrast = 0.364, Connect. = 0.903 for dens.mod. cycle 36 = 0.300, Contrast = 0.374, Connect. = 0.904 for dens.mod. cycle 37 = 0.300, Contrast = 0.383, Connect. = 0.904 for dens.mod. cycle 38 = 0.300, Contrast = 0.389, Connect. = 0.905 for dens.mod. cycle 39 = 0.300, Contrast = 0.396, Connect. = 0.905 for dens.mod. cycle 40 Mean weight and estimated mapCC as a function of resolution d inf - 3.43 - 2.70 - 2.35 - 2.13 - 1.97 - 1.85 - 1.76 - 1.68 - 1.61 - 1.56 0.515 0.462 0.408 0.478 0.479 0.475 0.490 0.500 0.495 0.457 0.743 0.652 0.582 0.682 0.696 0.698 0.714 0.737 0.737 0.694 N 3859 3875 3846 3845 3955 3945 3661 3961 4152 3359 Pseudo-free CC = 51.70 % ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 08:35:01 Total time: 102.65 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ *************************************************************************** * Information from CCP4Interface script *************************************************************************** WARNING SHELXE converted space group to enantiomorph (P43212) *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** $TABLE :SHELXE Contrast and Connectivity : $GRAPHS : Contrast versus Cycle :A:1,2,4 : : Connectivity versus Cycle :A:1,3,5 : $$ Cycle Original Original Inverted Inverted$$ $$ 1 0.154 0.795 0.103 0.609 2 0.285 0.869 0.107 0.630 3 0.446 0.905 0.102 0.686 4 0.549 0.918 0.100 0.728 5 0.611 0.923 0.101 0.759 6 0.643 0.925 0.102 0.782 7 0.661 0.926 0.104 0.800 8 0.671 0.927 0.107 0.813 9 0.678 0.928 0.111 0.824 10 0.682 0.929 0.114 0.833 11 0.684 0.929 0.117 0.840 12 0.686 0.929 0.120 0.846 13 0.687 0.930 0.123 0.851 14 0.688 0.930 0.126 0.856 15 0.689 0.930 0.129 0.859 16 0.689 0.930 0.133 0.863 17 0.690 0.930 0.138 0.866 18 0.690 0.931 0.145 0.870 19 0.690 0.930 0.150 0.873 20 0.690 0.930 0.161 0.877 21 0.690 0.930 0.165 0.879 22 0.690 0.931 0.176 0.882 23 0.690 0.931 0.184 0.884 24 0.690 0.931 0.195 0.887 25 0.690 0.931 0.204 0.888 26 0.690 0.931 0.220 0.891 27 0.690 0.931 0.231 0.893 28 0.690 0.931 0.247 0.894 29 0.690 0.931 0.257 0.895 30 0.690 0.931 0.276 0.897 31 0.691 0.931 0.291 0.898 32 0.690 0.931 0.308 0.899 33 0.690 0.931 0.323 0.901 34 0.690 0.931 0.338 0.901 35 0.690 0.931 0.352 0.903 36 0.690 0.931 0.364 0.903 37 0.690 0.931 0.374 0.904 38 0.690 0.931 0.383 0.904 39 0.691 0.931 0.389 0.905 40 0.690 0.931 0.396 0.905 $$ *************************************************************************** *************************************************************************** * Information from CCP4Interface script *************************************************************************** $TABLE :SHELXE Estimated CC(map) : $GRAPHS : Estimated CC(map) vs Resolution :A:1,3,4 : $$ M(4SSQ/LL) Resolution Original Inverted$$ $$ 0.08500 3.43 0.893 0.743 0.13717 2.70 0.898 0.652 0.18108 2.35 0.913 0.582 0.22041 2.13 0.926 0.682 0.25767 1.97 0.944 0.696 0.29218 1.85 0.939 0.698 0.32283 1.76 0.934 0.714 0.35431 1.68 0.938 0.737 0.38579 1.61 0.953 0.737 0.41091 1.56 0.939 0.694 $$ *************************************************************************** #CCP4I TERMINATION STATUS 1 #CCP4I TERMINATION TIME 10 Apr 2006 08:35:01 #CCP4I TERMINATION OUTPUT_FILES SHELX_TEST_14_shelxc_fa.ins SHELX_TEST SHELX_TEST_14_shelxd_fa.lst SHELX_TEST SHELX_TEST_14_shelxd_fa.res SHELX_TEST SHELX_TEST_14_shelxe.lst SHELX_TEST SHELX_TEST_14_shelxe_i.lst SHELX_TEST #CCP4I MESSAGE Task completed successfully