############################################################################## # This software is licenced to : Global Phasing Ltd (www) ############################################################################## ############################################################################## ## Processing of diffraction images: Scaling of integrated intensities ############################################################################## Copyright (C) 2004-2019 by Global Phasing Limited All rights reserved. This software is proprietary to and embodies the confidential technology of Global Phasing Limited (GPhL). Possession, use, duplication or dissemination of the software is authorised only pursuant to a valid written licence from GPhL. Version: 1.0.5 <2020-01-16 02:41:20> ------------------------------------------------------------------------------ Authors: (2004-2007) C. Vonrhein (2008-2009) C. Flensburg, C. Vonrhein (2010-2015) G. Bricogne, C. Flensburg, P. Keller, W. Paciorek, A. Sharff, O. Smart, C. Vonrhein (2016-2019) G. Bricogne, C. Flensburg, P. Keller, W. Paciorek, A. Sharff, I. Tickle, C. Vonrhein External: (2006-2019) [POINTLESS] P. Evans (2011-2019) [AIMLESS] P. Evans (2005-2019) [XSCALE] W. Kabsch, K. Diederichs Contact: proc-develop@GlobalPhasing.com Please cite: Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Data processing and analysis with the autoPROC toolbox. Acta Cryst. D67, 293-302. see: http://journals.iucr.org/d/issues/2011/04/00/ba5166/ba5166bdy.html ============================================================================== NOTE : running with arguments "-mtz ../_HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.mtz -M HighResCutOnCChalf RunTruncate=no" NOTE : running scaling with AIMLESS (/home/software/xtal/ccp4/7.0/ccp4-7.0/bin/aimless) NOTE : going to use 8 threads in AIMLESS NOTE : setting initial resolution limits = 57.13 3.85 (can be overwritten with -R flag) ############################################################################################## # RUN-layout ############################################################################################## RUN 1 BATCH 2 TO 993 NAME RUN 1 PROJECT XDSproject CRYSTAL XDScrystal_0.96600 DATASET 0.96600 NOTE : time spent in preparation = 1 sec ############################################################################################## # CYCLE-1 ############################################################################################## mv: cannot stat `aimless_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 A Run number: 1 consists of batches 2 to 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) ------------------------------------------------------------------------------------------------------------------------------------------------ Completeness Multiplicity -------------- ------------ Resolution #uniq #Rfac Rmerge Rmeas Rpim #Isig I/sigI all ano all ano CC(1/2) #CCAno CC(ano) SigAno ------------------------------------------------------------------------------------------------------------------------------------------------ 57.119 - 17.755 215 922 0.021 0.025 0.012 215 49.394 0.9773 1.0000 4.34 2.77 0.9997 105 0.1295 0.665 17.755 - 14.163 197 832 0.026 0.030 0.014 197 43.413 0.9752 0.9701 4.28 2.59 0.9990 98 -0.0134 0.797 14.163 - 12.394 190 940 0.028 0.032 0.014 190 42.140 0.9896 1.0000 4.96 2.81 0.9995 117 -0.3986 0.758 12.394 - 11.270 189 985 0.029 0.032 0.014 189 43.741 0.9947 1.0000 5.22 2.92 0.9991 127 0.3402 0.733 11.270 - 10.468 194 1010 0.028 0.031 0.013 194 44.024 1.0000 0.9933 5.23 2.94 0.9992 132 -0.1059 0.788 10.468 - 9.854 178 954 0.027 0.030 0.013 178 44.777 1.0000 0.9929 5.37 2.97 0.9995 127 -0.2287 0.730 9.854 - 9.362 189 1019 0.027 0.030 0.013 189 42.888 1.0000 1.0000 5.41 3.00 0.9994 142 -0.0987 0.771 9.362 - 8.957 195 1035 0.030 0.033 0.014 195 37.891 1.0000 0.9806 5.31 2.97 0.9990 135 -0.1104 0.724 8.957 - 8.613 180 847 0.036 0.041 0.018 180 32.269 1.0000 0.9931 4.74 2.64 0.9987 116 -0.0250 0.773 8.613 - 8.317 182 859 0.041 0.046 0.020 182 30.942 0.9945 0.9799 4.75 2.63 0.9990 111 -0.2351 0.719 8.317 - 8.057 180 847 0.045 0.050 0.023 180 28.636 1.0000 0.9793 4.73 2.65 0.9972 113 -0.2116 0.818 8.057 - 7.828 191 993 0.048 0.053 0.023 191 26.606 1.0000 0.9937 5.20 2.83 0.9982 138 -0.0920 0.724 7.828 - 7.622 177 896 0.058 0.065 0.028 177 21.790 1.0000 0.9932 5.08 2.77 0.9981 120 0.0276 0.776 7.622 - 7.436 185 996 0.063 0.070 0.030 185 21.523 1.0000 0.9934 5.38 2.93 0.9983 133 -0.0312 0.741 7.436 - 7.268 173 931 0.077 0.085 0.036 173 18.701 1.0000 1.0000 5.40 2.93 0.9959 133 -0.1587 0.793 7.268 - 7.113 183 982 0.089 0.099 0.042 183 16.384 1.0000 0.9935 5.38 2.92 0.9946 139 0.1736 0.754 7.113 - 6.971 188 1039 0.088 0.097 0.040 188 17.167 1.0000 1.0000 5.53 2.97 0.9959 147 -0.1588 0.748 6.971 - 6.840 173 943 0.119 0.132 0.055 173 12.931 1.0000 1.0000 5.46 2.95 0.9909 132 -0.0949 0.705 6.840 - 6.718 184 1002 0.111 0.123 0.052 184 13.529 1.0000 1.0000 5.45 2.94 0.9912 138 -0.0105 0.709 6.718 - 6.604 189 1082 0.130 0.143 0.059 189 12.698 0.9947 1.0000 5.72 3.05 0.9895 151 -0.1314 0.705 6.604 - 6.498 167 949 0.129 0.142 0.059 167 12.275 1.0000 1.0000 5.68 3.01 0.9945 133 0.1146 0.785 6.498 - 6.398 183 1023 0.129 0.142 0.059 183 11.745 0.9892 1.0000 5.60 3.03 0.9943 140 0.0207 0.761 6.398 - 6.304 188 1053 0.134 0.147 0.061 188 11.647 1.0000 1.0000 5.60 3.01 0.9905 146 0.1741 0.807 6.304 - 6.215 170 982 0.161 0.176 0.072 170 10.244 1.0000 0.9866 5.78 3.09 0.9841 140 0.1068 0.735 6.215 - 6.132 172 981 0.158 0.174 0.072 172 10.276 0.9942 1.0000 5.71 3.03 0.9837 142 0.0588 0.805 6.132 - 6.052 188 1054 0.177 0.195 0.082 188 9.923 0.9947 1.0000 5.61 3.01 0.9796 151 0.0642 0.840 6.052 - 5.976 171 968 0.145 0.160 0.066 171 11.101 1.0000 0.9932 5.66 3.03 0.9899 138 -0.0906 0.766 5.976 - 5.904 189 991 0.162 0.181 0.078 189 9.437 1.0000 0.9880 5.24 2.79 0.9804 141 -0.0969 0.773 5.904 - 5.836 160 816 0.198 0.221 0.096 160 7.713 0.9938 0.9857 5.11 2.76 0.9672 120 -0.1427 0.691 5.836 - 5.770 190 956 0.166 0.185 0.080 190 8.997 0.9948 0.9812 5.06 2.79 0.9847 133 -0.0865 0.725 5.770 - 5.708 180 889 0.158 0.176 0.078 180 9.226 1.0000 0.9679 4.96 2.71 0.9778 120 0.1168 0.799 5.708 - 5.648 173 849 0.170 0.191 0.086 173 8.590 1.0000 0.9805 4.91 2.63 0.9850 116 -0.2659 0.745 5.648 - 5.590 172 858 0.180 0.201 0.088 172 7.951 1.0000 0.9737 5.01 2.69 0.9821 119 0.0114 0.734 5.590 - 5.535 176 898 0.167 0.186 0.081 176 8.935 1.0000 0.9801 5.13 2.80 0.9869 130 0.0275 0.788 5.535 - 5.482 187 940 0.153 0.170 0.073 187 9.592 1.0000 0.9938 5.06 2.74 0.9915 136 -0.0768 0.758 5.482 - 5.430 165 911 0.201 0.223 0.094 165 8.336 0.9940 1.0000 5.53 2.94 0.9803 131 0.2840 0.851 5.430 - 5.381 191 1056 0.180 0.199 0.084 191 9.072 1.0000 0.9942 5.53 2.89 0.9833 155 0.1407 0.776 5.381 - 5.334 177 963 0.197 0.219 0.093 177 8.133 1.0000 0.9868 5.44 2.92 0.9868 138 0.1639 0.899 5.334 - 5.288 172 977 0.174 0.192 0.080 172 9.075 1.0000 1.0000 5.69 2.97 0.9908 146 0.0965 0.728 5.288 - 5.243 175 957 0.187 0.208 0.088 175 8.620 0.9943 0.9795 5.47 2.99 0.9916 127 -0.0305 0.738 5.243 - 5.200 183 1001 0.156 0.172 0.073 183 9.918 1.0000 1.0000 5.48 2.89 0.9952 148 -0.0619 0.814 5.200 - 5.159 176 962 0.158 0.175 0.073 176 8.773 1.0000 0.9935 5.47 2.90 0.9962 135 -0.0535 0.713 5.159 - 5.118 180 1009 0.187 0.206 0.085 180 8.787 0.9836 0.9877 5.61 2.93 0.9874 144 -0.0859 0.749 5.118 - 5.079 163 922 0.168 0.185 0.077 163 9.619 1.0000 0.9796 5.66 2.99 0.9931 131 -0.0029 0.794 5.079 - 5.041 179 956 0.208 0.231 0.098 179 7.846 0.9944 0.9804 5.36 2.93 0.9789 137 0.0995 0.730 5.041 - 5.005 188 1018 0.231 0.255 0.107 188 7.508 1.0000 0.9699 5.44 2.94 0.9831 147 -0.0646 0.729 5.005 - 4.969 162 870 0.160 0.179 0.077 162 10.113 1.0000 0.9931 5.38 2.84 0.9910 118 0.0768 0.839 4.969 - 4.934 183 1011 0.156 0.173 0.073 183 9.757 1.0000 0.9938 5.54 2.94 0.9959 142 -0.1354 0.739 4.934 - 4.900 185 1023 0.177 0.196 0.082 185 9.129 1.0000 0.9819 5.55 2.95 0.9916 147 0.1286 0.816 4.900 - 4.868 173 958 0.190 0.210 0.088 173 8.637 0.9943 0.9809 5.54 2.94 0.9923 142 0.0696 0.833 4.868 - 4.836 159 853 0.195 0.216 0.090 159 8.258 0.9695 0.9790 5.40 2.89 0.9867 122 -0.0048 0.744 4.836 - 4.804 173 943 0.207 0.229 0.095 173 8.122 0.9830 0.9740 5.47 2.93 0.9917 126 -0.0216 0.767 4.804 - 4.774 195 1046 0.192 0.213 0.091 195 7.931 1.0000 0.9767 5.38 2.88 0.9914 142 0.0488 0.759 4.774 - 4.744 169 922 0.204 0.225 0.093 169 7.494 0.9941 0.9673 5.49 2.93 0.9936 124 0.0595 0.866 4.744 - 4.715 177 951 0.184 0.204 0.086 177 8.230 1.0000 0.9814 5.38 2.85 0.9940 131 0.1354 0.820 4.715 - 4.687 162 882 0.193 0.214 0.090 162 8.221 1.0000 1.0000 5.45 2.85 0.9904 124 -0.0059 0.775 4.687 - 4.660 164 880 0.223 0.247 0.104 164 7.431 0.9704 0.9524 5.39 2.92 0.9904 118 0.0429 0.781 4.660 - 4.633 185 1020 0.272 0.301 0.126 185 6.231 0.9536 0.9474 5.52 2.95 0.9876 142 -0.1153 0.760 4.633 - 4.606 162 848 0.226 0.250 0.106 162 7.258 0.9586 0.9329 5.27 2.83 0.9750 113 -0.1316 0.735 4.606 - 4.581 171 925 0.226 0.251 0.105 171 6.495 0.9771 0.9625 5.43 2.85 0.9942 126 -0.0806 0.711 4.581 - 4.556 183 956 0.212 0.236 0.100 183 7.233 0.9892 0.9152 5.26 2.91 0.9920 126 -0.0958 0.740 4.556 - 4.531 170 882 0.327 0.362 0.151 170 5.584 0.9942 0.9484 5.23 2.83 0.9708 118 -0.0296 0.760 4.531 - 4.507 161 801 0.293 0.328 0.142 161 5.557 0.9877 0.9524 5.01 2.71 0.9785 109 -0.0429 0.735 4.507 - 4.483 185 914 0.243 0.273 0.121 185 6.244 0.9788 0.9643 4.96 2.66 0.9789 122 0.0432 0.842 4.483 - 4.460 152 722 0.295 0.331 0.146 152 5.338 0.9500 0.9014 4.78 2.61 0.9655 100 -0.1505 0.755 4.460 - 4.438 167 780 0.275 0.310 0.140 167 5.275 0.9382 0.9241 4.69 2.51 0.9828 104 -0.0453 0.713 4.438 - 4.415 181 819 0.327 0.369 0.168 181 4.463 0.9577 0.9217 4.56 2.49 0.9694 114 0.1691 0.805 4.415 - 4.394 168 753 0.325 0.368 0.168 168 4.624 0.9655 0.9177 4.51 2.43 0.9665 105 -0.1152 0.771 4.394 - 4.372 171 690 0.319 0.366 0.173 171 4.264 0.9661 0.8896 4.11 2.28 0.9641 97 0.0753 0.794 4.372 - 4.351 162 608 0.303 0.351 0.172 162 4.168 0.9701 0.8940 3.81 2.07 0.9562 70 0.0678 0.739 4.351 - 4.331 156 561 0.263 0.305 0.149 156 4.543 0.9750 0.9048 3.69 2.03 0.9448 68 0.0698 0.709 4.331 - 4.311 176 671 0.380 0.439 0.212 176 3.051 0.9263 0.8922 3.88 2.11 0.9623 77 -0.0014 0.690 4.311 - 4.291 163 566 0.287 0.335 0.168 163 4.217 0.9106 0.8377 3.56 2.02 0.9817 60 -0.0022 0.725 4.291 - 4.272 171 582 0.328 0.385 0.196 171 3.443 0.9000 0.8208 3.49 1.94 0.9426 59 -0.0585 0.765 4.272 - 4.253 159 515 0.306 0.361 0.185 159 3.592 0.9244 0.8050 3.35 1.90 0.9157 50 0.0487 0.774 4.253 - 4.234 143 470 0.378 0.444 0.226 143 2.963 0.8720 0.7603 3.38 1.91 0.8981 44 -0.0487 0.719 4.234 - 4.215 163 546 0.306 0.355 0.175 163 3.344 0.9006 0.7784 3.48 1.99 0.9775 59 -0.0654 0.714 4.215 - 4.197 144 447 0.351 0.411 0.207 144 2.734 0.9114 0.7517 3.28 1.96 0.9352 45 0.0884 0.705 4.197 - 4.180 159 467 0.320 0.376 0.192 159 2.736 0.8736 0.7212 3.09 1.82 0.9485 39 -0.2248 0.649 4.180 - 4.162 143 394 0.441 0.531 0.288 143 2.257 0.8412 0.7260 2.94 1.76 0.8534 36 -0.1473 0.779 4.162 - 4.145 154 426 0.440 0.526 0.280 154 2.509 0.8370 0.6667 2.95 1.77 0.8625 42 -0.0908 0.743 4.145 - 4.128 150 464 0.621 0.738 0.385 150 1.807 0.8108 0.7321 3.21 1.79 0.7790 44 -0.0874 0.694 4.128 - 4.111 134 385 0.566 0.675 0.355 134 1.959 0.8024 0.6405 3.03 1.79 0.7488 31 -0.0326 0.723 4.111 - 4.095 147 398 0.483 0.577 0.306 147 2.014 0.8077 0.6442 2.93 1.80 0.8059 44 -0.1143 0.717 4.095 - 4.079 135 357 0.397 0.475 0.252 135 2.355 0.7759 0.6076 2.85 1.73 0.8821 30 -0.1313 0.696 4.079 - 4.063 122 318 0.460 0.557 0.304 122 1.925 0.7922 0.6069 2.80 1.68 0.8744 27 -0.2219 0.720 4.063 - 4.047 137 374 0.652 0.782 0.422 137 1.499 0.7874 0.6375 2.90 1.71 0.7565 31 -0.2837 0.651 4.047 - 4.032 140 379 0.551 0.659 0.350 140 1.735 0.7821 0.6203 2.89 1.74 0.8052 32 0.2840 0.801 4.032 - 4.017 115 292 0.782 0.951 0.523 115 1.285 0.6534 0.5260 2.76 1.67 0.7311 24 -0.2782 0.728 4.017 - 4.002 119 324 0.554 0.672 0.369 119 1.696 0.6467 0.5732 2.86 1.63 0.7810 27 -0.1012 0.637 4.002 - 3.987 137 326 0.538 0.653 0.360 137 1.483 0.7527 0.5444 2.63 1.65 0.7387 28 -0.1049 0.696 3.987 - 3.973 109 264 0.937 1.156 0.662 109 1.043 0.6566 0.5235 2.62 1.58 0.4887 18 0.4117 0.857 3.973 - 3.958 122 295 0.763 0.940 0.534 122 1.237 0.6971 0.5185 2.64 1.61 0.4583 25 -0.1614 0.673 3.958 - 3.944 122 303 0.669 0.813 0.447 122 1.341 0.7011 0.5342 2.70 1.65 0.7290 27 -0.3093 0.663 3.944 - 3.930 97 257 1.023 1.244 0.689 97 0.943 0.6218 0.5070 2.82 1.67 0.4171 19 0.1242 0.815 3.930 - 3.917 118 285 1.131 1.386 0.781 118 0.858 0.6705 0.5346 2.61 1.56 0.6043 22 0.3439 0.770 3.917 - 3.903 111 275 0.665 0.807 0.446 111 1.479 0.5751 0.4882 2.68 1.58 0.6788 23 -0.2160 0.546 3.903 - 3.890 98 227 0.925 1.152 0.671 98 0.846 0.5976 0.4834 2.50 1.46 0.4605 14 -0.1273 0.683 3.890 - 3.877 74 172 1.175 1.436 0.809 74 1.079 0.4277 0.3503 2.54 1.51 0.3423 14 0.1513 0.799 3.877 - 3.864 20 2 1.793 2.535 1.793 20 0.214 0.1143 0.0063 1.05 1.00 0.0000 0 0.0000 1.439 ------------------------------------------------------------------------------------------------------------------------------------------------ Total: 57.119 - 3.864 16405 76452 0.086 0.097 0.043 16405 11.843 0.9205 0.8693 4.71 2.61 0.9995 10039 0.0030 0.755 Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 57.119 57.119 3.877 High resolution limit 3.864 17.755 3.864 Rmerge (all I+ & I-) 0.086 0.021 1.793 Rmerge (within I+/I-) 0.084 0.021 0.000 Rmeas (all I+ & I-) 0.097 0.025 2.535 Rmeas (within I+/I-) 0.105 0.026 0.000 Rpim (all I+ & I-) 0.043 0.012 1.793 Rpim (within I+/I-) 0.061 0.016 0.000 Total number of observations 77311 934 21 Total number unique 16405 215 20 Mean(I)/sd(I) 11.8 49.4 0.2 Completeness 92.1 97.7 11.4 Multiplicity 4.7 4.3 1.1 CC(1/2) 1.000 1.000 NA Estimates (from AIMLESS) of resolution limits in reciprocal lattice directions: Along h axis from half-dataset correlation CC(1/2) > 0.00: limit = 3.96A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.00: limit = 3.86A == maximum resolution from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.00: limit = 3.96A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution RESOLUTION RUN 1 57.13 3.8638 NOTE : time spent in cycle-1 = 9 sec ############################################################################################## # CYCLE-2 ############################################################################################## mv: cannot stat `aimless_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 A Run number: 1 consists of batches 2 to 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) ------------------------------------------------------------------------------------------------------------------------------------------------ Completeness Multiplicity -------------- ------------ Resolution #uniq #Rfac Rmerge Rmeas Rpim #Isig I/sigI all ano all ano CC(1/2) #CCAno CC(ano) SigAno ------------------------------------------------------------------------------------------------------------------------------------------------ 57.119 - 17.755 215 922 0.021 0.025 0.012 215 49.374 0.9773 1.0000 4.34 2.77 0.9995 105 0.0600 0.665 17.755 - 14.163 197 832 0.026 0.030 0.014 197 43.406 0.9752 0.9701 4.28 2.59 0.9989 98 -0.0707 0.797 14.163 - 12.394 190 940 0.028 0.032 0.014 190 42.141 0.9896 1.0000 4.96 2.81 0.9995 117 -0.4318 0.758 12.394 - 11.270 189 985 0.029 0.032 0.014 189 43.741 0.9947 1.0000 5.22 2.92 0.9991 127 0.2707 0.733 11.270 - 10.468 194 1010 0.028 0.031 0.013 194 44.026 1.0000 0.9933 5.23 2.94 0.9992 132 -0.0431 0.788 10.468 - 9.854 178 954 0.027 0.030 0.013 178 44.779 1.0000 0.9929 5.37 2.97 0.9995 127 -0.1570 0.730 9.854 - 9.362 189 1019 0.027 0.030 0.013 189 42.891 1.0000 1.0000 5.41 3.00 0.9994 142 -0.1090 0.771 9.362 - 8.957 195 1035 0.030 0.033 0.014 195 37.899 1.0000 0.9806 5.31 2.97 0.9990 135 -0.1327 0.725 8.957 - 8.613 180 847 0.036 0.041 0.018 180 32.280 1.0000 0.9931 4.74 2.64 0.9987 116 0.0967 0.773 8.613 - 8.317 182 859 0.041 0.046 0.020 182 30.955 0.9945 0.9799 4.75 2.63 0.9990 111 -0.1055 0.720 8.317 - 8.057 180 847 0.045 0.050 0.023 180 28.649 1.0000 0.9793 4.73 2.65 0.9972 113 -0.1679 0.819 8.057 - 7.828 191 993 0.048 0.053 0.023 191 26.621 1.0000 0.9937 5.20 2.83 0.9982 138 -0.1426 0.724 7.828 - 7.622 177 896 0.058 0.065 0.028 177 21.805 1.0000 0.9932 5.08 2.77 0.9981 120 0.0461 0.777 7.622 - 7.436 185 996 0.063 0.070 0.030 185 21.539 1.0000 0.9934 5.38 2.93 0.9984 133 -0.1247 0.741 7.436 - 7.268 173 931 0.077 0.085 0.036 173 18.717 1.0000 1.0000 5.40 2.93 0.9960 133 -0.1272 0.794 7.268 - 7.113 183 982 0.089 0.099 0.042 183 16.399 1.0000 0.9935 5.38 2.92 0.9949 139 -0.0249 0.755 7.113 - 6.971 188 1039 0.088 0.097 0.040 188 17.182 1.0000 1.0000 5.53 2.97 0.9959 147 -0.0463 0.748 6.971 - 6.840 173 943 0.119 0.132 0.055 173 12.943 1.0000 1.0000 5.46 2.95 0.9905 132 -0.1603 0.706 6.840 - 6.718 184 1002 0.111 0.123 0.052 184 13.543 1.0000 1.0000 5.45 2.94 0.9913 138 0.0683 0.709 6.718 - 6.604 189 1082 0.130 0.143 0.059 189 12.712 0.9947 1.0000 5.72 3.05 0.9893 151 -0.0811 0.706 6.604 - 6.498 167 949 0.129 0.142 0.059 167 12.287 1.0000 1.0000 5.68 3.01 0.9942 133 0.0227 0.786 6.498 - 6.398 183 1023 0.129 0.142 0.059 183 11.756 0.9892 1.0000 5.60 3.03 0.9945 140 0.0243 0.763 6.398 - 6.304 188 1053 0.134 0.147 0.061 188 11.659 1.0000 1.0000 5.60 3.01 0.9905 146 0.1056 0.808 6.304 - 6.215 170 982 0.161 0.176 0.072 170 10.255 1.0000 0.9866 5.78 3.09 0.9841 140 0.0507 0.736 6.215 - 6.132 172 981 0.158 0.174 0.072 172 10.287 0.9942 1.0000 5.71 3.03 0.9837 142 0.0610 0.806 6.132 - 6.052 188 1054 0.177 0.195 0.082 188 9.934 0.9947 1.0000 5.61 3.01 0.9796 151 -0.0354 0.841 6.052 - 5.976 171 968 0.145 0.160 0.066 171 11.112 1.0000 0.9932 5.66 3.03 0.9899 138 -0.0320 0.767 5.976 - 5.904 189 991 0.162 0.181 0.078 189 9.447 1.0000 0.9880 5.24 2.79 0.9807 141 0.0474 0.774 5.904 - 5.836 160 816 0.198 0.221 0.096 160 7.722 0.9938 0.9857 5.11 2.76 0.9673 120 -0.0598 0.691 5.836 - 5.770 190 956 0.166 0.185 0.080 190 9.007 0.9948 0.9812 5.06 2.79 0.9846 133 -0.0898 0.726 5.770 - 5.708 180 889 0.158 0.176 0.078 180 9.236 1.0000 0.9679 4.96 2.71 0.9773 120 0.1705 0.800 5.708 - 5.648 173 849 0.170 0.191 0.086 173 8.598 1.0000 0.9805 4.91 2.63 0.9849 116 -0.2644 0.745 5.648 - 5.590 172 858 0.180 0.201 0.088 172 7.960 1.0000 0.9737 5.01 2.69 0.9822 119 0.0050 0.735 5.590 - 5.535 176 898 0.167 0.186 0.081 176 8.944 1.0000 0.9801 5.13 2.80 0.9866 130 0.0070 0.789 5.535 - 5.482 187 940 0.153 0.170 0.073 187 9.601 1.0000 0.9938 5.06 2.74 0.9917 136 0.0889 0.759 5.482 - 5.430 165 911 0.201 0.223 0.094 165 8.344 0.9940 1.0000 5.53 2.94 0.9801 131 0.1402 0.852 5.430 - 5.381 191 1056 0.180 0.199 0.084 191 9.082 1.0000 0.9942 5.53 2.89 0.9836 155 0.0715 0.777 5.381 - 5.334 177 963 0.197 0.219 0.093 177 8.141 1.0000 0.9868 5.44 2.92 0.9875 138 0.1363 0.900 5.334 - 5.288 172 977 0.174 0.192 0.080 172 9.084 1.0000 1.0000 5.69 2.97 0.9910 146 -0.0054 0.729 5.288 - 5.243 175 957 0.187 0.208 0.088 175 8.629 0.9943 0.9795 5.47 2.99 0.9917 127 -0.0747 0.739 5.243 - 5.200 183 1001 0.156 0.172 0.073 183 9.927 1.0000 1.0000 5.48 2.89 0.9948 148 -0.0581 0.815 5.200 - 5.159 176 962 0.158 0.175 0.073 176 8.780 1.0000 0.9935 5.47 2.90 0.9963 135 -0.0952 0.714 5.159 - 5.118 180 1009 0.187 0.206 0.085 180 8.796 0.9836 0.9877 5.61 2.93 0.9874 144 -0.0275 0.750 5.118 - 5.079 163 922 0.168 0.185 0.077 163 9.628 1.0000 0.9796 5.66 2.99 0.9935 131 0.0299 0.795 5.079 - 5.041 179 956 0.208 0.231 0.098 179 7.854 0.9944 0.9804 5.36 2.93 0.9790 137 0.0029 0.731 5.041 - 5.005 188 1018 0.231 0.255 0.107 188 7.516 1.0000 0.9699 5.44 2.94 0.9829 147 -0.0478 0.730 5.005 - 4.969 162 870 0.160 0.179 0.077 162 10.122 1.0000 0.9931 5.38 2.84 0.9902 118 0.1317 0.840 4.969 - 4.934 183 1011 0.156 0.173 0.073 183 9.765 1.0000 0.9938 5.54 2.94 0.9961 142 -0.2133 0.740 4.934 - 4.900 185 1023 0.177 0.196 0.082 185 9.137 1.0000 0.9819 5.55 2.95 0.9915 147 0.0208 0.818 4.900 - 4.868 173 958 0.190 0.210 0.088 173 8.645 0.9943 0.9809 5.54 2.94 0.9923 142 0.0093 0.834 4.868 - 4.836 159 853 0.195 0.216 0.090 159 8.266 0.9695 0.9790 5.40 2.89 0.9868 122 -0.0299 0.745 4.836 - 4.804 173 943 0.207 0.229 0.095 173 8.131 0.9830 0.9740 5.47 2.93 0.9925 126 0.0004 0.768 4.804 - 4.774 195 1046 0.192 0.213 0.091 195 7.939 1.0000 0.9767 5.38 2.88 0.9914 142 0.0753 0.759 4.774 - 4.744 169 922 0.204 0.225 0.093 169 7.501 0.9941 0.9673 5.49 2.93 0.9937 124 0.1347 0.867 4.744 - 4.715 177 951 0.184 0.204 0.086 177 8.237 1.0000 0.9814 5.38 2.85 0.9935 131 0.1162 0.821 4.715 - 4.687 162 882 0.193 0.214 0.090 162 8.230 1.0000 1.0000 5.45 2.85 0.9909 124 -0.0233 0.776 4.687 - 4.660 164 880 0.223 0.247 0.104 164 7.439 0.9704 0.9524 5.39 2.92 0.9895 118 0.1012 0.781 4.660 - 4.633 185 1020 0.272 0.301 0.126 185 6.238 0.9536 0.9474 5.52 2.95 0.9874 142 -0.0714 0.762 4.633 - 4.606 162 848 0.226 0.250 0.106 162 7.266 0.9586 0.9329 5.27 2.83 0.9750 113 -0.1208 0.736 4.606 - 4.581 171 925 0.226 0.251 0.105 171 6.502 0.9771 0.9625 5.43 2.85 0.9942 126 -0.1761 0.712 4.581 - 4.556 183 956 0.212 0.236 0.100 183 7.240 0.9892 0.9152 5.26 2.91 0.9920 126 -0.0913 0.741 4.556 - 4.531 170 882 0.327 0.362 0.151 170 5.590 0.9942 0.9484 5.23 2.83 0.9701 118 0.0544 0.761 4.531 - 4.507 161 801 0.293 0.328 0.142 161 5.563 0.9877 0.9524 5.01 2.71 0.9783 109 -0.0560 0.736 4.507 - 4.483 185 914 0.243 0.273 0.121 185 6.250 0.9788 0.9643 4.96 2.66 0.9783 122 0.0243 0.843 4.483 - 4.460 152 722 0.295 0.331 0.146 152 5.344 0.9500 0.9014 4.78 2.61 0.9653 100 -0.1903 0.756 4.460 - 4.438 167 780 0.275 0.310 0.140 167 5.281 0.9382 0.9241 4.69 2.51 0.9826 104 0.0041 0.713 4.438 - 4.415 181 819 0.327 0.369 0.168 181 4.468 0.9577 0.9217 4.56 2.49 0.9692 114 0.0742 0.806 4.415 - 4.394 168 753 0.325 0.368 0.168 168 4.629 0.9655 0.9177 4.51 2.43 0.9664 105 0.0293 0.772 4.394 - 4.372 171 690 0.319 0.366 0.173 171 4.269 0.9661 0.8896 4.11 2.28 0.9652 97 0.0280 0.795 4.372 - 4.351 162 608 0.303 0.351 0.172 162 4.173 0.9701 0.8940 3.81 2.07 0.9545 70 0.1783 0.740 4.351 - 4.331 156 561 0.263 0.305 0.149 156 4.549 0.9750 0.9048 3.69 2.03 0.9451 68 0.0498 0.711 4.331 - 4.311 176 671 0.380 0.439 0.212 176 3.055 0.9263 0.8922 3.88 2.11 0.9625 77 0.1459 0.691 4.311 - 4.291 163 566 0.287 0.335 0.168 163 4.222 0.9106 0.8377 3.56 2.02 0.9812 60 -0.0158 0.725 4.291 - 4.272 171 582 0.328 0.385 0.196 171 3.447 0.9000 0.8208 3.49 1.94 0.9455 59 -0.0453 0.766 4.272 - 4.253 159 515 0.306 0.361 0.185 159 3.596 0.9244 0.8050 3.35 1.90 0.9154 50 -0.0148 0.775 4.253 - 4.234 143 470 0.378 0.444 0.226 143 2.967 0.8720 0.7603 3.38 1.91 0.9002 44 -0.0740 0.720 4.234 - 4.215 163 546 0.306 0.355 0.175 163 3.348 0.9006 0.7784 3.48 1.99 0.9761 59 0.0591 0.715 4.215 - 4.197 144 447 0.351 0.411 0.207 144 2.737 0.9114 0.7517 3.28 1.96 0.9359 45 -0.0123 0.706 4.197 - 4.180 159 467 0.320 0.376 0.192 159 2.739 0.8736 0.7212 3.09 1.82 0.9484 39 -0.2170 0.650 4.180 - 4.162 143 394 0.441 0.531 0.287 143 2.260 0.8412 0.7260 2.94 1.76 0.8548 36 -0.0926 0.780 4.162 - 4.145 154 426 0.440 0.526 0.280 154 2.512 0.8370 0.6667 2.95 1.77 0.8616 42 -0.2093 0.744 4.145 - 4.128 150 464 0.621 0.738 0.386 150 1.810 0.8108 0.7321 3.21 1.79 0.7803 44 -0.0728 0.695 4.128 - 4.111 134 385 0.566 0.675 0.355 134 1.962 0.8024 0.6405 3.03 1.79 0.7445 31 -0.1158 0.724 4.111 - 4.095 147 398 0.483 0.577 0.306 147 2.016 0.8077 0.6442 2.93 1.80 0.8037 44 -0.0827 0.718 4.095 - 4.079 135 357 0.397 0.475 0.252 135 2.358 0.7759 0.6076 2.85 1.73 0.8843 30 0.0482 0.697 4.079 - 4.063 122 318 0.461 0.557 0.304 122 1.928 0.7922 0.6069 2.80 1.68 0.8724 27 -0.3659 0.721 4.063 - 4.047 137 374 0.651 0.782 0.422 137 1.501 0.7874 0.6375 2.90 1.71 0.7501 31 -0.4054 0.651 4.047 - 4.032 140 379 0.551 0.659 0.350 140 1.737 0.7821 0.6203 2.89 1.74 0.8017 32 0.3529 0.802 4.032 - 4.017 115 292 0.782 0.951 0.523 115 1.287 0.6534 0.5260 2.76 1.67 0.7288 24 -0.2093 0.729 4.017 - 4.002 119 324 0.554 0.672 0.369 119 1.698 0.6467 0.5732 2.86 1.63 0.7807 27 -0.2120 0.638 4.002 - 3.987 137 326 0.538 0.653 0.360 137 1.485 0.7527 0.5444 2.63 1.65 0.7516 28 0.0328 0.697 3.987 - 3.973 109 264 0.937 1.156 0.662 109 1.044 0.6566 0.5235 2.62 1.58 0.4787 18 0.3473 0.858 3.973 - 3.958 122 295 0.763 0.940 0.534 122 1.238 0.6971 0.5185 2.64 1.61 0.4541 25 0.1067 0.674 3.958 - 3.944 122 303 0.669 0.813 0.447 122 1.343 0.7011 0.5342 2.70 1.65 0.7316 27 -0.4275 0.664 3.944 - 3.930 97 257 1.023 1.244 0.689 97 0.944 0.6218 0.5070 2.82 1.67 0.4145 19 0.2056 0.816 3.930 - 3.917 118 285 1.131 1.386 0.781 118 0.859 0.6705 0.5346 2.61 1.56 0.5864 22 0.3057 0.770 3.917 - 3.903 111 275 0.665 0.807 0.446 111 1.481 0.5751 0.4882 2.68 1.58 0.6810 23 -0.2848 0.547 3.903 - 3.890 98 227 0.925 1.152 0.671 98 0.847 0.5976 0.4834 2.50 1.46 0.4557 14 -0.0635 0.684 3.890 - 3.877 74 172 1.175 1.436 0.809 74 1.080 0.4277 0.3503 2.54 1.51 0.3788 14 -0.0740 0.800 3.877 - 3.864 20 2 1.792 2.535 1.792 20 0.214 0.1143 0.0063 1.05 1.00 0.0000 0 0.0000 1.441 ------------------------------------------------------------------------------------------------------------------------------------------------ Total: 57.119 - 3.864 16405 76452 0.086 0.097 0.043 16405 11.850 0.9205 0.8693 4.71 2.61 0.9994 10039 -0.0121 0.756 Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 57.119 57.119 3.877 High resolution limit 3.864 17.755 3.864 Rmerge (all I+ & I-) 0.086 0.021 1.792 Rmerge (within I+/I-) 0.084 0.021 0.000 Rmeas (all I+ & I-) 0.097 0.025 2.535 Rmeas (within I+/I-) 0.105 0.026 0.000 Rpim (all I+ & I-) 0.043 0.012 1.792 Rpim (within I+/I-) 0.061 0.016 0.000 Total number of observations 77311 934 21 Total number unique 16405 215 20 Mean(I)/sd(I) 11.9 49.4 0.2 Completeness 92.1 97.7 11.4 Multiplicity 4.7 4.3 1.1 CC(1/2) 0.999 1.000 NA Estimates (from AIMLESS) of resolution limits in reciprocal lattice directions: Along h axis from half-dataset correlation CC(1/2) > 0.10: limit = 3.86A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.10: limit = 4.22A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.10: limit = 3.94A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution RESOLUTION RUN 1 57.13 3.8638 NOTE : time spent in cycle-2 = 10 sec ############################################################################################## # CYCLE-3 ############################################################################################## mv: cannot stat `aimless_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 A Run number: 1 consists of batches 2 to 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) ------------------------------------------------------------------------------------------------------------------------------------------------ Completeness Multiplicity -------------- ------------ Resolution #uniq #Rfac Rmerge Rmeas Rpim #Isig I/sigI all ano all ano CC(1/2) #CCAno CC(ano) SigAno ------------------------------------------------------------------------------------------------------------------------------------------------ 57.119 - 17.755 215 922 0.021 0.025 0.012 215 49.374 0.9773 1.0000 4.34 2.77 0.9997 105 0.1948 0.665 17.755 - 14.163 197 832 0.026 0.030 0.014 197 43.406 0.9752 0.9701 4.28 2.59 0.9989 98 -0.0588 0.797 14.163 - 12.394 190 940 0.028 0.032 0.014 190 42.141 0.9896 1.0000 4.96 2.81 0.9995 117 -0.2417 0.758 12.394 - 11.270 189 985 0.029 0.032 0.014 189 43.741 0.9947 1.0000 5.22 2.92 0.9992 127 0.1448 0.733 11.270 - 10.468 194 1010 0.028 0.031 0.013 194 44.026 1.0000 0.9933 5.23 2.94 0.9992 132 -0.0768 0.788 10.468 - 9.854 178 954 0.027 0.030 0.013 178 44.779 1.0000 0.9929 5.37 2.97 0.9995 127 -0.2186 0.730 9.854 - 9.362 189 1019 0.027 0.030 0.013 189 42.891 1.0000 1.0000 5.41 3.00 0.9994 142 -0.1174 0.771 9.362 - 8.957 195 1035 0.030 0.033 0.014 195 37.899 1.0000 0.9806 5.31 2.97 0.9990 135 -0.1019 0.725 8.957 - 8.613 180 847 0.036 0.041 0.018 180 32.280 1.0000 0.9931 4.74 2.64 0.9987 116 -0.1017 0.773 8.613 - 8.317 182 859 0.041 0.046 0.020 182 30.955 0.9945 0.9799 4.75 2.63 0.9991 111 -0.2247 0.720 8.317 - 8.057 180 847 0.045 0.050 0.023 180 28.649 1.0000 0.9793 4.73 2.65 0.9971 113 -0.1503 0.819 8.057 - 7.828 191 993 0.048 0.053 0.023 191 26.621 1.0000 0.9937 5.20 2.83 0.9982 138 -0.0725 0.724 7.828 - 7.622 177 896 0.058 0.065 0.028 177 21.805 1.0000 0.9932 5.08 2.77 0.9981 120 0.0101 0.777 7.622 - 7.436 185 996 0.063 0.070 0.030 185 21.539 1.0000 0.9934 5.38 2.93 0.9983 133 -0.0678 0.741 7.436 - 7.268 173 931 0.077 0.085 0.036 173 18.717 1.0000 1.0000 5.40 2.93 0.9958 133 -0.0570 0.794 7.268 - 7.113 183 982 0.089 0.099 0.042 183 16.399 1.0000 0.9935 5.38 2.92 0.9947 139 0.1520 0.755 7.113 - 6.971 188 1039 0.088 0.097 0.040 188 17.182 1.0000 1.0000 5.53 2.97 0.9962 147 -0.0392 0.748 6.971 - 6.840 173 943 0.119 0.132 0.055 173 12.943 1.0000 1.0000 5.46 2.95 0.9906 132 -0.1882 0.706 6.840 - 6.718 184 1002 0.111 0.123 0.052 184 13.543 1.0000 1.0000 5.45 2.94 0.9913 138 0.0780 0.709 6.718 - 6.604 189 1082 0.130 0.143 0.059 189 12.712 0.9947 1.0000 5.72 3.05 0.9895 151 -0.0494 0.706 6.604 - 6.498 167 949 0.129 0.142 0.059 167 12.287 1.0000 1.0000 5.68 3.01 0.9948 133 -0.0454 0.786 6.498 - 6.398 183 1023 0.129 0.142 0.059 183 11.756 0.9892 1.0000 5.60 3.03 0.9943 140 0.0215 0.763 6.398 - 6.304 188 1053 0.134 0.147 0.061 188 11.659 1.0000 1.0000 5.60 3.01 0.9902 146 0.1414 0.808 6.304 - 6.215 170 982 0.161 0.176 0.072 170 10.255 1.0000 0.9866 5.78 3.09 0.9841 140 -0.0034 0.736 6.215 - 6.132 172 981 0.158 0.174 0.072 172 10.287 0.9942 1.0000 5.71 3.03 0.9835 142 0.0899 0.806 6.132 - 6.052 188 1054 0.177 0.195 0.082 188 9.934 0.9947 1.0000 5.61 3.01 0.9809 151 0.1452 0.841 6.052 - 5.976 171 968 0.145 0.160 0.066 171 11.112 1.0000 0.9932 5.66 3.03 0.9900 138 -0.0204 0.767 5.976 - 5.904 189 991 0.162 0.181 0.078 189 9.447 1.0000 0.9880 5.24 2.79 0.9803 141 -0.0383 0.774 5.904 - 5.836 160 816 0.198 0.221 0.096 160 7.722 0.9938 0.9857 5.11 2.76 0.9672 120 -0.0715 0.691 5.836 - 5.770 190 956 0.166 0.185 0.080 190 9.007 0.9948 0.9812 5.06 2.79 0.9850 133 0.0078 0.726 5.770 - 5.708 180 889 0.158 0.176 0.078 180 9.236 1.0000 0.9679 4.96 2.71 0.9776 120 0.0492 0.800 5.708 - 5.648 173 849 0.170 0.191 0.086 173 8.598 1.0000 0.9805 4.91 2.63 0.9847 116 -0.3208 0.745 5.648 - 5.590 172 858 0.180 0.201 0.088 172 7.960 1.0000 0.9737 5.01 2.69 0.9824 119 -0.0581 0.735 5.590 - 5.535 176 898 0.167 0.186 0.081 176 8.944 1.0000 0.9801 5.13 2.80 0.9867 130 -0.0169 0.789 5.535 - 5.482 187 940 0.153 0.170 0.073 187 9.601 1.0000 0.9938 5.06 2.74 0.9920 136 0.0095 0.759 5.482 - 5.430 165 911 0.201 0.223 0.094 165 8.344 0.9940 1.0000 5.53 2.94 0.9809 131 0.1613 0.852 5.430 - 5.381 191 1056 0.180 0.199 0.084 191 9.082 1.0000 0.9942 5.53 2.89 0.9833 155 0.0604 0.777 5.381 - 5.334 177 963 0.197 0.219 0.093 177 8.141 1.0000 0.9868 5.44 2.92 0.9873 138 0.2076 0.900 5.334 - 5.288 172 977 0.174 0.192 0.080 172 9.084 1.0000 1.0000 5.69 2.97 0.9907 146 -0.0078 0.729 5.288 - 5.243 175 957 0.187 0.208 0.088 175 8.629 0.9943 0.9795 5.47 2.99 0.9915 127 -0.0577 0.739 5.243 - 5.200 183 1001 0.156 0.172 0.073 183 9.927 1.0000 1.0000 5.48 2.89 0.9948 148 -0.1073 0.815 5.200 - 5.159 176 962 0.158 0.175 0.073 176 8.780 1.0000 0.9935 5.47 2.90 0.9962 135 -0.0706 0.714 5.159 - 5.118 180 1009 0.187 0.206 0.085 180 8.796 0.9836 0.9877 5.61 2.93 0.9873 144 0.0053 0.750 5.118 - 5.079 163 922 0.168 0.185 0.077 163 9.628 1.0000 0.9796 5.66 2.99 0.9931 131 0.0512 0.795 5.079 - 5.041 179 956 0.208 0.231 0.098 179 7.854 0.9944 0.9804 5.36 2.93 0.9787 137 0.0474 0.731 5.041 - 5.005 188 1018 0.231 0.255 0.107 188 7.516 1.0000 0.9699 5.44 2.94 0.9830 147 -0.0412 0.730 5.005 - 4.969 162 870 0.160 0.179 0.077 162 10.122 1.0000 0.9931 5.38 2.84 0.9902 118 0.0687 0.840 4.969 - 4.934 183 1011 0.156 0.173 0.073 183 9.765 1.0000 0.9938 5.54 2.94 0.9958 142 -0.1886 0.740 4.934 - 4.900 185 1023 0.177 0.196 0.082 185 9.137 1.0000 0.9819 5.55 2.95 0.9918 147 0.0930 0.818 4.900 - 4.868 173 958 0.190 0.210 0.088 173 8.645 0.9943 0.9809 5.54 2.94 0.9927 142 0.0905 0.834 4.868 - 4.836 159 853 0.195 0.216 0.090 159 8.266 0.9695 0.9790 5.40 2.89 0.9870 122 -0.0189 0.745 4.836 - 4.804 173 943 0.207 0.229 0.095 173 8.131 0.9830 0.9740 5.47 2.93 0.9917 126 -0.0693 0.768 4.804 - 4.774 195 1046 0.192 0.213 0.091 195 7.939 1.0000 0.9767 5.38 2.88 0.9914 142 0.0696 0.759 4.774 - 4.744 169 922 0.204 0.225 0.093 169 7.501 0.9941 0.9673 5.49 2.93 0.9941 124 0.1759 0.867 4.744 - 4.715 177 951 0.184 0.204 0.086 177 8.237 1.0000 0.9814 5.38 2.85 0.9937 131 0.1498 0.821 4.715 - 4.687 162 882 0.193 0.214 0.090 162 8.230 1.0000 1.0000 5.45 2.85 0.9904 124 0.0570 0.776 4.687 - 4.660 164 880 0.223 0.247 0.104 164 7.439 0.9704 0.9524 5.39 2.92 0.9901 118 -0.0537 0.781 4.660 - 4.633 185 1020 0.272 0.301 0.126 185 6.238 0.9536 0.9474 5.52 2.95 0.9875 142 -0.1001 0.762 4.633 - 4.606 162 848 0.226 0.250 0.106 162 7.266 0.9586 0.9329 5.27 2.83 0.9753 113 -0.1478 0.736 4.606 - 4.581 171 925 0.226 0.251 0.105 171 6.502 0.9771 0.9625 5.43 2.85 0.9942 126 -0.1048 0.712 4.581 - 4.556 183 956 0.212 0.236 0.100 183 7.240 0.9892 0.9152 5.26 2.91 0.9921 126 -0.1218 0.741 4.556 - 4.531 170 882 0.327 0.362 0.151 170 5.590 0.9942 0.9484 5.23 2.83 0.9710 118 0.0114 0.761 4.531 - 4.507 161 801 0.293 0.328 0.142 161 5.563 0.9877 0.9524 5.01 2.71 0.9779 109 -0.0795 0.736 4.507 - 4.483 185 914 0.243 0.273 0.121 185 6.250 0.9788 0.9643 4.96 2.66 0.9788 122 0.1037 0.843 4.483 - 4.460 152 722 0.295 0.331 0.146 152 5.344 0.9500 0.9014 4.78 2.61 0.9656 100 -0.2095 0.756 4.460 - 4.438 167 780 0.275 0.310 0.140 167 5.281 0.9382 0.9241 4.69 2.51 0.9829 104 -0.1150 0.713 4.438 - 4.415 181 819 0.327 0.369 0.168 181 4.468 0.9577 0.9217 4.56 2.49 0.9690 114 0.1795 0.806 4.415 - 4.394 168 753 0.325 0.368 0.168 168 4.629 0.9655 0.9177 4.51 2.43 0.9668 105 -0.0502 0.772 4.394 - 4.372 171 690 0.319 0.366 0.173 171 4.269 0.9661 0.8896 4.11 2.28 0.9646 97 0.0794 0.795 4.372 - 4.351 162 608 0.303 0.351 0.172 162 4.173 0.9701 0.8940 3.81 2.07 0.9550 70 0.1027 0.740 4.351 - 4.331 156 561 0.263 0.305 0.149 156 4.549 0.9750 0.9048 3.69 2.03 0.9448 68 0.0770 0.711 4.331 - 4.311 176 671 0.380 0.439 0.212 176 3.055 0.9263 0.8922 3.88 2.11 0.9622 77 0.0303 0.691 4.311 - 4.291 163 566 0.287 0.335 0.168 163 4.222 0.9106 0.8377 3.56 2.02 0.9819 60 0.0519 0.725 4.291 - 4.272 171 582 0.328 0.385 0.196 171 3.447 0.9000 0.8208 3.49 1.94 0.9427 59 -0.0673 0.766 4.272 - 4.253 159 515 0.306 0.361 0.185 159 3.596 0.9244 0.8050 3.35 1.90 0.9141 50 0.0348 0.775 4.253 - 4.234 143 470 0.378 0.444 0.226 143 2.967 0.8720 0.7603 3.38 1.91 0.8982 44 -0.1963 0.720 4.234 - 4.215 163 546 0.306 0.355 0.175 163 3.348 0.9006 0.7784 3.48 1.99 0.9761 59 -0.1353 0.715 4.215 - 4.197 144 447 0.351 0.411 0.207 144 2.737 0.9114 0.7517 3.28 1.96 0.9352 45 0.0093 0.706 4.197 - 4.180 159 467 0.320 0.376 0.192 159 2.739 0.8736 0.7212 3.09 1.82 0.9474 39 -0.1286 0.650 4.180 - 4.162 143 394 0.441 0.531 0.287 143 2.260 0.8412 0.7260 2.94 1.76 0.8508 36 -0.1673 0.780 4.162 - 4.145 154 426 0.440 0.526 0.280 154 2.512 0.8370 0.6667 2.95 1.77 0.8616 42 -0.0740 0.744 4.145 - 4.128 150 464 0.621 0.738 0.386 150 1.810 0.8108 0.7321 3.21 1.79 0.7789 44 -0.1668 0.695 4.128 - 4.111 134 385 0.566 0.675 0.355 134 1.962 0.8024 0.6405 3.03 1.79 0.7457 31 0.0135 0.724 4.111 - 4.095 147 398 0.483 0.577 0.306 147 2.016 0.8077 0.6442 2.93 1.80 0.8063 44 -0.0040 0.718 4.095 - 4.079 135 357 0.397 0.475 0.252 135 2.358 0.7759 0.6076 2.85 1.73 0.8838 30 -0.1238 0.697 4.079 - 4.063 122 318 0.461 0.557 0.304 122 1.928 0.7922 0.6069 2.80 1.68 0.8768 27 -0.0916 0.721 4.063 - 4.047 137 374 0.651 0.782 0.422 137 1.501 0.7874 0.6375 2.90 1.71 0.7486 31 -0.2453 0.651 4.047 - 4.032 140 379 0.551 0.659 0.350 140 1.737 0.7821 0.6203 2.89 1.74 0.8005 32 0.3183 0.802 4.032 - 4.017 115 292 0.782 0.951 0.523 115 1.287 0.6534 0.5260 2.76 1.67 0.7308 24 -0.0510 0.729 4.017 - 4.002 119 324 0.554 0.672 0.369 119 1.698 0.6467 0.5732 2.86 1.63 0.7754 27 -0.1414 0.638 4.002 - 3.987 137 326 0.538 0.653 0.360 137 1.485 0.7527 0.5444 2.63 1.65 0.7386 28 0.2660 0.697 3.987 - 3.973 109 264 0.937 1.156 0.662 109 1.044 0.6566 0.5235 2.62 1.58 0.4756 18 0.4644 0.858 3.973 - 3.958 122 295 0.763 0.940 0.534 122 1.238 0.6971 0.5185 2.64 1.61 0.4573 25 -0.0533 0.674 3.958 - 3.944 122 303 0.669 0.813 0.447 122 1.343 0.7011 0.5342 2.70 1.65 0.7289 27 -0.2716 0.664 3.944 - 3.930 97 257 1.023 1.244 0.689 97 0.944 0.6218 0.5070 2.82 1.67 0.4092 19 0.2466 0.816 3.930 - 3.917 118 285 1.131 1.386 0.781 118 0.859 0.6705 0.5346 2.61 1.56 0.6064 22 0.2908 0.770 3.917 - 3.903 111 275 0.665 0.807 0.446 111 1.481 0.5751 0.4882 2.68 1.58 0.6811 23 -0.2391 0.547 3.903 - 3.890 98 227 0.925 1.152 0.671 98 0.847 0.5976 0.4834 2.50 1.46 0.4571 14 0.0322 0.684 3.890 - 3.877 74 172 1.175 1.436 0.809 74 1.080 0.4277 0.3503 2.54 1.51 0.3557 14 0.0529 0.800 3.877 - 3.864 20 2 1.792 2.535 1.792 20 0.214 0.1143 0.0063 1.05 1.00 0.0000 0 0.0000 1.441 ------------------------------------------------------------------------------------------------------------------------------------------------ Total: 57.119 - 3.864 16405 76452 0.086 0.097 0.043 16405 11.850 0.9205 0.8693 4.71 2.61 0.9996 10039 0.0127 0.756 Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 57.119 57.119 3.877 High resolution limit 3.864 17.755 3.864 Rmerge (all I+ & I-) 0.086 0.021 1.792 Rmerge (within I+/I-) 0.084 0.021 0.000 Rmeas (all I+ & I-) 0.097 0.025 2.535 Rmeas (within I+/I-) 0.105 0.026 0.000 Rpim (all I+ & I-) 0.043 0.012 1.792 Rpim (within I+/I-) 0.061 0.016 0.000 Total number of observations 77311 934 21 Total number unique 16405 215 20 Mean(I)/sd(I) 11.9 49.4 0.2 Completeness 92.1 97.7 11.4 Multiplicity 4.7 4.3 1.1 CC(1/2) 1.000 1.000 NA Estimates (from AIMLESS) of resolution limits in reciprocal lattice directions: Along h axis from half-dataset correlation CC(1/2) > 0.20: limit = 3.86A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.20: limit = 4.43A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.20: limit = 4.03A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution RESOLUTION RUN 1 57.13 3.8638 NOTE : time spent in cycle-3 = 10 sec ############################################################################################## # CYCLE-4 ############################################################################################## mv: cannot stat `aimless_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 A Run number: 1 consists of batches 2 to 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) ------------------------------------------------------------------------------------------------------------------------------------------------ Completeness Multiplicity -------------- ------------ Resolution #uniq #Rfac Rmerge Rmeas Rpim #Isig I/sigI all ano all ano CC(1/2) #CCAno CC(ano) SigAno ------------------------------------------------------------------------------------------------------------------------------------------------ 57.119 - 17.755 215 922 0.021 0.025 0.012 215 49.374 0.9773 1.0000 4.34 2.77 0.9995 105 -0.0753 0.665 17.755 - 14.163 197 832 0.026 0.030 0.014 197 43.406 0.9752 0.9701 4.28 2.59 0.9989 98 -0.2895 0.797 14.163 - 12.394 190 940 0.028 0.032 0.014 190 42.141 0.9896 1.0000 4.96 2.81 0.9995 117 -0.3638 0.758 12.394 - 11.270 189 985 0.029 0.032 0.014 189 43.741 0.9947 1.0000 5.22 2.92 0.9993 127 0.3349 0.733 11.270 - 10.468 194 1010 0.028 0.031 0.013 194 44.026 1.0000 0.9933 5.23 2.94 0.9992 132 0.0529 0.788 10.468 - 9.854 178 954 0.027 0.030 0.013 178 44.779 1.0000 0.9929 5.37 2.97 0.9995 127 -0.2821 0.730 9.854 - 9.362 189 1019 0.027 0.030 0.013 189 42.891 1.0000 1.0000 5.41 3.00 0.9994 142 -0.1701 0.771 9.362 - 8.957 195 1035 0.030 0.033 0.014 195 37.899 1.0000 0.9806 5.31 2.97 0.9991 135 -0.0788 0.725 8.957 - 8.613 180 847 0.036 0.041 0.018 180 32.280 1.0000 0.9931 4.74 2.64 0.9989 116 -0.1259 0.773 8.613 - 8.317 182 859 0.041 0.046 0.020 182 30.955 0.9945 0.9799 4.75 2.63 0.9990 111 -0.1807 0.720 8.317 - 8.057 180 847 0.045 0.050 0.023 180 28.649 1.0000 0.9793 4.73 2.65 0.9971 113 -0.1164 0.819 8.057 - 7.828 191 993 0.048 0.053 0.023 191 26.621 1.0000 0.9937 5.20 2.83 0.9982 138 -0.0289 0.724 7.828 - 7.622 177 896 0.058 0.065 0.028 177 21.805 1.0000 0.9932 5.08 2.77 0.9981 120 -0.1013 0.777 7.622 - 7.436 185 996 0.063 0.070 0.030 185 21.539 1.0000 0.9934 5.38 2.93 0.9983 133 -0.1405 0.741 7.436 - 7.268 173 931 0.077 0.085 0.036 173 18.717 1.0000 1.0000 5.40 2.93 0.9960 133 -0.0980 0.794 7.268 - 7.113 183 982 0.089 0.099 0.042 183 16.399 1.0000 0.9935 5.38 2.92 0.9946 139 0.1213 0.755 7.113 - 6.971 188 1039 0.088 0.097 0.040 188 17.182 1.0000 1.0000 5.53 2.97 0.9960 147 -0.0213 0.748 6.971 - 6.840 173 943 0.119 0.132 0.055 173 12.943 1.0000 1.0000 5.46 2.95 0.9910 132 -0.0659 0.706 6.840 - 6.718 184 1002 0.111 0.123 0.052 184 13.543 1.0000 1.0000 5.45 2.94 0.9913 138 -0.0019 0.709 6.718 - 6.604 189 1082 0.130 0.143 0.059 189 12.712 0.9947 1.0000 5.72 3.05 0.9893 151 -0.1820 0.706 6.604 - 6.498 167 949 0.129 0.142 0.059 167 12.287 1.0000 1.0000 5.68 3.01 0.9949 133 -0.0352 0.786 6.498 - 6.398 183 1023 0.129 0.142 0.059 183 11.756 0.9892 1.0000 5.60 3.03 0.9944 140 0.0615 0.763 6.398 - 6.304 188 1053 0.134 0.147 0.061 188 11.659 1.0000 1.0000 5.60 3.01 0.9902 146 0.0685 0.808 6.304 - 6.215 170 982 0.161 0.176 0.072 170 10.255 1.0000 0.9866 5.78 3.09 0.9846 140 0.0820 0.736 6.215 - 6.132 172 981 0.158 0.174 0.072 172 10.287 0.9942 1.0000 5.71 3.03 0.9834 142 0.0477 0.806 6.132 - 6.052 188 1054 0.177 0.195 0.082 188 9.934 0.9947 1.0000 5.61 3.01 0.9796 151 0.0215 0.841 6.052 - 5.976 171 968 0.145 0.160 0.066 171 11.112 1.0000 0.9932 5.66 3.03 0.9900 138 -0.0522 0.767 5.976 - 5.904 189 991 0.162 0.181 0.078 189 9.447 1.0000 0.9880 5.24 2.79 0.9809 141 -0.0694 0.774 5.904 - 5.836 160 816 0.198 0.221 0.096 160 7.722 0.9938 0.9857 5.11 2.76 0.9673 120 -0.1819 0.691 5.836 - 5.770 190 956 0.166 0.185 0.080 190 9.007 0.9948 0.9812 5.06 2.79 0.9849 133 -0.0676 0.726 5.770 - 5.708 180 889 0.158 0.176 0.078 180 9.236 1.0000 0.9679 4.96 2.71 0.9774 120 0.2125 0.800 5.708 - 5.648 173 849 0.170 0.191 0.086 173 8.598 1.0000 0.9805 4.91 2.63 0.9850 116 -0.3367 0.745 5.648 - 5.590 172 858 0.180 0.201 0.088 172 7.960 1.0000 0.9737 5.01 2.69 0.9825 119 0.0582 0.735 5.590 - 5.535 176 898 0.167 0.186 0.081 176 8.944 1.0000 0.9801 5.13 2.80 0.9869 130 -0.0214 0.789 5.535 - 5.482 187 940 0.153 0.170 0.073 187 9.601 1.0000 0.9938 5.06 2.74 0.9917 136 0.0427 0.759 5.482 - 5.430 165 911 0.201 0.223 0.094 165 8.344 0.9940 1.0000 5.53 2.94 0.9803 131 0.0964 0.852 5.430 - 5.381 191 1056 0.180 0.199 0.084 191 9.082 1.0000 0.9942 5.53 2.89 0.9833 155 0.1593 0.777 5.381 - 5.334 177 963 0.197 0.219 0.093 177 8.141 1.0000 0.9868 5.44 2.92 0.9880 138 0.2020 0.900 5.334 - 5.288 172 977 0.174 0.192 0.080 172 9.084 1.0000 1.0000 5.69 2.97 0.9909 146 -0.0160 0.729 5.288 - 5.243 175 957 0.187 0.208 0.088 175 8.629 0.9943 0.9795 5.47 2.99 0.9921 127 -0.0902 0.739 5.243 - 5.200 183 1001 0.156 0.172 0.073 183 9.927 1.0000 1.0000 5.48 2.89 0.9951 148 0.0003 0.815 5.200 - 5.159 176 962 0.158 0.175 0.073 176 8.780 1.0000 0.9935 5.47 2.90 0.9962 135 -0.0590 0.714 5.159 - 5.118 180 1009 0.187 0.206 0.085 180 8.796 0.9836 0.9877 5.61 2.93 0.9873 144 -0.0212 0.750 5.118 - 5.079 163 922 0.168 0.185 0.077 163 9.628 1.0000 0.9796 5.66 2.99 0.9931 131 -0.0288 0.795 5.079 - 5.041 179 956 0.208 0.231 0.098 179 7.854 0.9944 0.9804 5.36 2.93 0.9790 137 0.0370 0.731 5.041 - 5.005 188 1018 0.231 0.255 0.107 188 7.516 1.0000 0.9699 5.44 2.94 0.9832 147 -0.1039 0.730 5.005 - 4.969 162 870 0.160 0.179 0.077 162 10.122 1.0000 0.9931 5.38 2.84 0.9901 118 0.0770 0.840 4.969 - 4.934 183 1011 0.156 0.173 0.073 183 9.765 1.0000 0.9938 5.54 2.94 0.9959 142 -0.1874 0.740 4.934 - 4.900 185 1023 0.177 0.196 0.082 185 9.137 1.0000 0.9819 5.55 2.95 0.9915 147 0.1244 0.818 4.900 - 4.868 173 958 0.190 0.210 0.088 173 8.645 0.9943 0.9809 5.54 2.94 0.9923 142 0.0958 0.834 4.868 - 4.836 159 853 0.195 0.216 0.090 159 8.266 0.9695 0.9790 5.40 2.89 0.9868 122 -0.0935 0.745 4.836 - 4.804 173 943 0.207 0.229 0.095 173 8.131 0.9830 0.9740 5.47 2.93 0.9920 126 -0.1256 0.768 4.804 - 4.774 195 1046 0.192 0.213 0.091 195 7.939 1.0000 0.9767 5.38 2.88 0.9916 142 0.0373 0.759 4.774 - 4.744 169 922 0.204 0.225 0.093 169 7.501 0.9941 0.9673 5.49 2.93 0.9939 124 0.0822 0.867 4.744 - 4.715 177 951 0.184 0.204 0.086 177 8.237 1.0000 0.9814 5.38 2.85 0.9937 131 0.0243 0.821 4.715 - 4.687 162 882 0.193 0.214 0.090 162 8.230 1.0000 1.0000 5.45 2.85 0.9905 124 -0.0075 0.776 4.687 - 4.660 164 880 0.223 0.247 0.104 164 7.439 0.9704 0.9524 5.39 2.92 0.9909 118 -0.0585 0.781 4.660 - 4.633 185 1020 0.272 0.301 0.126 185 6.238 0.9536 0.9474 5.52 2.95 0.9875 142 -0.1376 0.762 4.633 - 4.606 162 848 0.226 0.250 0.106 162 7.266 0.9586 0.9329 5.27 2.83 0.9753 113 -0.1677 0.736 4.606 - 4.581 171 925 0.226 0.251 0.105 171 6.502 0.9771 0.9625 5.43 2.85 0.9943 126 -0.1323 0.712 4.581 - 4.556 183 956 0.212 0.236 0.100 183 7.240 0.9892 0.9152 5.26 2.91 0.9921 126 -0.0407 0.741 4.556 - 4.531 170 882 0.327 0.362 0.151 170 5.590 0.9942 0.9484 5.23 2.83 0.9701 118 0.1111 0.761 4.531 - 4.507 161 801 0.293 0.328 0.142 161 5.563 0.9877 0.9524 5.01 2.71 0.9782 109 -0.1551 0.736 4.507 - 4.483 185 914 0.243 0.273 0.121 185 6.250 0.9788 0.9643 4.96 2.66 0.9788 122 0.2258 0.843 4.483 - 4.460 152 722 0.295 0.331 0.146 152 5.344 0.9500 0.9014 4.78 2.61 0.9658 100 -0.1718 0.756 4.460 - 4.438 167 780 0.275 0.310 0.140 167 5.281 0.9382 0.9241 4.69 2.51 0.9827 104 -0.0535 0.713 4.438 - 4.415 181 819 0.327 0.369 0.168 181 4.468 0.9577 0.9217 4.56 2.49 0.9690 114 0.1608 0.806 4.415 - 4.394 168 753 0.325 0.368 0.168 168 4.629 0.9655 0.9177 4.51 2.43 0.9665 105 -0.0092 0.772 4.394 - 4.372 171 690 0.319 0.366 0.173 171 4.269 0.9661 0.8896 4.11 2.28 0.9647 97 0.1563 0.795 4.372 - 4.351 162 608 0.303 0.351 0.172 162 4.173 0.9701 0.8940 3.81 2.07 0.9546 70 0.1407 0.740 4.351 - 4.331 156 561 0.263 0.305 0.149 156 4.549 0.9750 0.9048 3.69 2.03 0.9457 68 0.0510 0.711 4.331 - 4.311 176 671 0.380 0.439 0.212 176 3.055 0.9263 0.8922 3.88 2.11 0.9623 77 0.0018 0.691 4.311 - 4.291 163 566 0.287 0.335 0.168 163 4.222 0.9106 0.8377 3.56 2.02 0.9811 60 0.0065 0.725 4.291 - 4.272 171 582 0.328 0.385 0.196 171 3.447 0.9000 0.8208 3.49 1.94 0.9429 59 -0.0606 0.766 4.272 - 4.253 159 515 0.306 0.361 0.185 159 3.596 0.9244 0.8050 3.35 1.90 0.9189 50 0.1510 0.775 4.253 - 4.234 143 470 0.378 0.444 0.226 143 2.967 0.8720 0.7603 3.38 1.91 0.8980 44 -0.0213 0.720 4.234 - 4.215 163 546 0.306 0.355 0.175 163 3.348 0.9006 0.7784 3.48 1.99 0.9765 59 -0.0505 0.715 4.215 - 4.197 144 447 0.351 0.411 0.207 144 2.737 0.9114 0.7517 3.28 1.96 0.9349 45 0.0011 0.706 4.197 - 4.180 159 467 0.320 0.376 0.192 159 2.739 0.8736 0.7212 3.09 1.82 0.9487 39 -0.1483 0.650 4.180 - 4.162 143 394 0.441 0.531 0.287 143 2.260 0.8412 0.7260 2.94 1.76 0.8513 36 -0.0691 0.780 4.162 - 4.145 154 426 0.440 0.526 0.280 154 2.512 0.8370 0.6667 2.95 1.77 0.8640 42 -0.0224 0.744 4.145 - 4.128 150 464 0.621 0.738 0.386 150 1.810 0.8108 0.7321 3.21 1.79 0.7773 44 -0.2630 0.695 4.128 - 4.111 134 385 0.566 0.675 0.355 134 1.962 0.8024 0.6405 3.03 1.79 0.7445 31 -0.0052 0.724 4.111 - 4.095 147 398 0.483 0.577 0.306 147 2.016 0.8077 0.6442 2.93 1.80 0.8088 44 -0.0610 0.718 4.095 - 4.079 135 357 0.397 0.475 0.252 135 2.358 0.7759 0.6076 2.85 1.73 0.8848 30 -0.2335 0.697 4.079 - 4.063 122 318 0.461 0.557 0.304 122 1.928 0.7922 0.6069 2.80 1.68 0.8720 27 -0.3217 0.721 4.063 - 4.047 137 374 0.651 0.782 0.422 137 1.501 0.7874 0.6375 2.90 1.71 0.7504 31 0.0354 0.651 4.047 - 4.032 140 379 0.551 0.659 0.350 140 1.737 0.7821 0.6203 2.89 1.74 0.8023 32 0.0521 0.802 4.032 - 4.017 115 292 0.782 0.951 0.523 115 1.287 0.6534 0.5260 2.76 1.67 0.7323 24 -0.3105 0.729 4.017 - 4.002 119 324 0.554 0.672 0.369 119 1.698 0.6467 0.5732 2.86 1.63 0.7742 27 0.0680 0.638 4.002 - 3.987 137 326 0.538 0.653 0.360 137 1.485 0.7527 0.5444 2.63 1.65 0.7514 28 -0.0776 0.697 3.987 - 3.973 109 264 0.937 1.156 0.662 109 1.044 0.6566 0.5235 2.62 1.58 0.4771 18 0.4520 0.858 3.973 - 3.958 122 295 0.763 0.940 0.534 122 1.238 0.6971 0.5185 2.64 1.61 0.4556 25 -0.1925 0.674 3.958 - 3.944 122 303 0.669 0.813 0.447 122 1.343 0.7011 0.5342 2.70 1.65 0.7306 27 -0.3358 0.664 3.944 - 3.930 97 257 1.023 1.244 0.689 97 0.944 0.6218 0.5070 2.82 1.67 0.4086 19 0.2234 0.816 3.930 - 3.917 118 285 1.131 1.386 0.781 118 0.859 0.6705 0.5346 2.61 1.56 0.5949 22 0.4047 0.770 3.917 - 3.903 111 275 0.665 0.807 0.446 111 1.481 0.5751 0.4882 2.68 1.58 0.6784 23 -0.2608 0.547 3.903 - 3.890 98 227 0.925 1.152 0.671 98 0.847 0.5976 0.4834 2.50 1.46 0.4613 14 0.0549 0.684 3.890 - 3.877 74 172 1.175 1.436 0.809 74 1.080 0.4277 0.3503 2.54 1.51 0.3457 14 0.0029 0.800 3.877 - 3.864 20 2 1.792 2.535 1.792 20 0.214 0.1143 0.0063 1.05 1.00 0.0000 0 0.0000 1.441 ------------------------------------------------------------------------------------------------------------------------------------------------ Total: 57.119 - 3.864 16405 76452 0.086 0.097 0.043 16405 11.850 0.9205 0.8693 4.71 2.61 0.9994 10039 -0.0505 0.756 Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 57.119 57.119 3.877 High resolution limit 3.864 17.755 3.864 Rmerge (all I+ & I-) 0.086 0.021 1.792 Rmerge (within I+/I-) 0.084 0.021 0.000 Rmeas (all I+ & I-) 0.097 0.025 2.535 Rmeas (within I+/I-) 0.105 0.026 0.000 Rpim (all I+ & I-) 0.043 0.012 1.792 Rpim (within I+/I-) 0.061 0.016 0.000 Total number of observations 77311 934 21 Total number unique 16405 215 20 Mean(I)/sd(I) 11.9 49.4 0.2 Completeness 92.1 97.7 11.4 Multiplicity 4.7 4.3 1.1 CC(1/2) 0.999 1.000 NA Estimates (from AIMLESS) of resolution limits in reciprocal lattice directions: Along h axis from half-dataset correlation CC(1/2) > 0.30: limit = 3.86A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.59A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.10A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution RESOLUTION RUN 1 57.13 3.8638 NOTE : time spent in cycle-4 = 10 sec ############################################################################################## # CYCLE-5 ############################################################################################## mv: cannot stat `aimless_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 A Run number: 1 consists of batches 2 to 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) ------------------------------------------------------------------------------------------------------------------------------------------------ Completeness Multiplicity -------------- ------------ Resolution #uniq #Rfac Rmerge Rmeas Rpim #Isig I/sigI all ano all ano CC(1/2) #CCAno CC(ano) SigAno ------------------------------------------------------------------------------------------------------------------------------------------------ 57.119 - 17.755 215 922 0.021 0.025 0.012 215 49.374 0.9773 1.0000 4.34 2.77 0.9995 105 0.2311 0.665 17.755 - 14.163 197 832 0.026 0.030 0.014 197 43.406 0.9752 0.9701 4.28 2.59 0.9989 98 -0.2018 0.797 14.163 - 12.394 190 940 0.028 0.032 0.014 190 42.141 0.9896 1.0000 4.96 2.81 0.9995 117 -0.4162 0.758 12.394 - 11.270 189 985 0.029 0.032 0.014 189 43.741 0.9947 1.0000 5.22 2.92 0.9993 127 0.1800 0.733 11.270 - 10.468 194 1010 0.028 0.031 0.013 194 44.026 1.0000 0.9933 5.23 2.94 0.9992 132 0.0544 0.788 10.468 - 9.854 178 954 0.027 0.030 0.013 178 44.779 1.0000 0.9929 5.37 2.97 0.9995 127 -0.2410 0.730 9.854 - 9.362 189 1019 0.027 0.030 0.013 189 42.891 1.0000 1.0000 5.41 3.00 0.9994 142 -0.1065 0.771 9.362 - 8.957 195 1035 0.030 0.033 0.014 195 37.899 1.0000 0.9806 5.31 2.97 0.9991 135 -0.1187 0.725 8.957 - 8.613 180 847 0.036 0.041 0.018 180 32.280 1.0000 0.9931 4.74 2.64 0.9988 116 -0.1358 0.773 8.613 - 8.317 182 859 0.041 0.046 0.020 182 30.955 0.9945 0.9799 4.75 2.63 0.9990 111 -0.1247 0.720 8.317 - 8.057 180 847 0.045 0.050 0.023 180 28.649 1.0000 0.9793 4.73 2.65 0.9971 113 -0.2461 0.819 8.057 - 7.828 191 993 0.048 0.053 0.023 191 26.621 1.0000 0.9937 5.20 2.83 0.9982 138 -0.1202 0.724 7.828 - 7.622 177 896 0.058 0.065 0.028 177 21.805 1.0000 0.9932 5.08 2.77 0.9982 120 0.0716 0.777 7.622 - 7.436 185 996 0.063 0.070 0.030 185 21.539 1.0000 0.9934 5.38 2.93 0.9984 133 -0.1094 0.741 7.436 - 7.268 173 931 0.077 0.085 0.036 173 18.717 1.0000 1.0000 5.40 2.93 0.9960 133 -0.0583 0.794 7.268 - 7.113 183 982 0.089 0.099 0.042 183 16.399 1.0000 0.9935 5.38 2.92 0.9945 139 0.1041 0.755 7.113 - 6.971 188 1039 0.088 0.097 0.040 188 17.182 1.0000 1.0000 5.53 2.97 0.9960 147 -0.0864 0.748 6.971 - 6.840 173 943 0.119 0.132 0.055 173 12.943 1.0000 1.0000 5.46 2.95 0.9908 132 -0.1388 0.706 6.840 - 6.718 184 1002 0.111 0.123 0.052 184 13.543 1.0000 1.0000 5.45 2.94 0.9916 138 0.0030 0.709 6.718 - 6.604 189 1082 0.130 0.143 0.059 189 12.712 0.9947 1.0000 5.72 3.05 0.9893 151 -0.1084 0.706 6.604 - 6.498 167 949 0.129 0.142 0.059 167 12.287 1.0000 1.0000 5.68 3.01 0.9944 133 0.0048 0.786 6.498 - 6.398 183 1023 0.129 0.142 0.059 183 11.756 0.9892 1.0000 5.60 3.03 0.9943 140 -0.0177 0.763 6.398 - 6.304 188 1053 0.134 0.147 0.061 188 11.659 1.0000 1.0000 5.60 3.01 0.9902 146 0.0401 0.808 6.304 - 6.215 170 982 0.161 0.176 0.072 170 10.255 1.0000 0.9866 5.78 3.09 0.9842 140 -0.0182 0.736 6.215 - 6.132 172 981 0.158 0.174 0.072 172 10.287 0.9942 1.0000 5.71 3.03 0.9839 142 0.0482 0.806 6.132 - 6.052 188 1054 0.177 0.195 0.082 188 9.934 0.9947 1.0000 5.61 3.01 0.9797 151 -0.0316 0.841 6.052 - 5.976 171 968 0.145 0.160 0.066 171 11.112 1.0000 0.9932 5.66 3.03 0.9899 138 -0.0612 0.767 5.976 - 5.904 189 991 0.162 0.181 0.078 189 9.447 1.0000 0.9880 5.24 2.79 0.9802 141 0.0145 0.774 5.904 - 5.836 160 816 0.198 0.221 0.096 160 7.722 0.9938 0.9857 5.11 2.76 0.9674 120 -0.0958 0.691 5.836 - 5.770 190 956 0.166 0.185 0.080 190 9.007 0.9948 0.9812 5.06 2.79 0.9850 133 -0.0167 0.726 5.770 - 5.708 180 889 0.158 0.176 0.078 180 9.236 1.0000 0.9679 4.96 2.71 0.9773 120 0.2924 0.800 5.708 - 5.648 173 849 0.170 0.191 0.086 173 8.598 1.0000 0.9805 4.91 2.63 0.9847 116 -0.2263 0.745 5.648 - 5.590 172 858 0.180 0.201 0.088 172 7.960 1.0000 0.9737 5.01 2.69 0.9824 119 0.0037 0.735 5.590 - 5.535 176 898 0.167 0.186 0.081 176 8.944 1.0000 0.9801 5.13 2.80 0.9867 130 -0.0037 0.789 5.535 - 5.482 187 940 0.153 0.170 0.073 187 9.601 1.0000 0.9938 5.06 2.74 0.9919 136 0.0054 0.759 5.482 - 5.430 165 911 0.201 0.223 0.094 165 8.344 0.9940 1.0000 5.53 2.94 0.9801 131 0.1663 0.852 5.430 - 5.381 191 1056 0.180 0.199 0.084 191 9.082 1.0000 0.9942 5.53 2.89 0.9838 155 0.0843 0.777 5.381 - 5.334 177 963 0.197 0.219 0.093 177 8.141 1.0000 0.9868 5.44 2.92 0.9868 138 0.2257 0.900 5.334 - 5.288 172 977 0.174 0.192 0.080 172 9.084 1.0000 1.0000 5.69 2.97 0.9908 146 0.0564 0.729 5.288 - 5.243 175 957 0.187 0.208 0.088 175 8.629 0.9943 0.9795 5.47 2.99 0.9920 127 -0.0234 0.739 5.243 - 5.200 183 1001 0.156 0.172 0.073 183 9.927 1.0000 1.0000 5.48 2.89 0.9954 148 -0.1314 0.815 5.200 - 5.159 176 962 0.158 0.175 0.073 176 8.780 1.0000 0.9935 5.47 2.90 0.9962 135 -0.0151 0.714 5.159 - 5.118 180 1009 0.187 0.206 0.085 180 8.796 0.9836 0.9877 5.61 2.93 0.9872 144 0.0173 0.750 5.118 - 5.079 163 922 0.168 0.185 0.077 163 9.628 1.0000 0.9796 5.66 2.99 0.9933 131 -0.0177 0.795 5.079 - 5.041 179 956 0.208 0.231 0.098 179 7.854 0.9944 0.9804 5.36 2.93 0.9795 137 0.0865 0.731 5.041 - 5.005 188 1018 0.231 0.255 0.107 188 7.516 1.0000 0.9699 5.44 2.94 0.9829 147 0.0384 0.730 5.005 - 4.969 162 870 0.160 0.179 0.077 162 10.122 1.0000 0.9931 5.38 2.84 0.9903 118 0.1120 0.840 4.969 - 4.934 183 1011 0.156 0.173 0.073 183 9.765 1.0000 0.9938 5.54 2.94 0.9964 142 -0.0971 0.740 4.934 - 4.900 185 1023 0.177 0.196 0.082 185 9.137 1.0000 0.9819 5.55 2.95 0.9922 147 0.0047 0.818 4.900 - 4.868 173 958 0.190 0.210 0.088 173 8.645 0.9943 0.9809 5.54 2.94 0.9924 142 -0.0225 0.834 4.868 - 4.836 159 853 0.195 0.216 0.090 159 8.266 0.9695 0.9790 5.40 2.89 0.9868 122 0.0190 0.745 4.836 - 4.804 173 943 0.207 0.229 0.095 173 8.131 0.9830 0.9740 5.47 2.93 0.9917 126 -0.0297 0.768 4.804 - 4.774 195 1046 0.192 0.213 0.091 195 7.939 1.0000 0.9767 5.38 2.88 0.9915 142 0.0813 0.759 4.774 - 4.744 169 922 0.204 0.225 0.093 169 7.501 0.9941 0.9673 5.49 2.93 0.9942 124 0.0171 0.867 4.744 - 4.715 177 951 0.184 0.204 0.086 177 8.237 1.0000 0.9814 5.38 2.85 0.9936 131 -0.0471 0.821 4.715 - 4.687 162 882 0.193 0.214 0.090 162 8.230 1.0000 1.0000 5.45 2.85 0.9914 124 0.0518 0.776 4.687 - 4.660 164 880 0.223 0.247 0.104 164 7.439 0.9704 0.9524 5.39 2.92 0.9901 118 0.0817 0.781 4.660 - 4.633 185 1020 0.272 0.301 0.126 185 6.238 0.9536 0.9474 5.52 2.95 0.9874 142 -0.1356 0.762 4.633 - 4.606 162 848 0.226 0.250 0.106 162 7.266 0.9586 0.9329 5.27 2.83 0.9753 113 -0.1005 0.736 4.606 - 4.581 171 925 0.226 0.251 0.105 171 6.502 0.9771 0.9625 5.43 2.85 0.9942 126 -0.0846 0.712 4.581 - 4.556 183 956 0.212 0.236 0.100 183 7.240 0.9892 0.9152 5.26 2.91 0.9920 126 -0.1201 0.741 4.556 - 4.531 170 882 0.327 0.362 0.151 170 5.590 0.9942 0.9484 5.23 2.83 0.9713 118 0.0893 0.761 4.531 - 4.507 161 801 0.293 0.328 0.142 161 5.563 0.9877 0.9524 5.01 2.71 0.9790 109 -0.0934 0.736 4.507 - 4.483 185 914 0.243 0.273 0.121 185 6.250 0.9788 0.9643 4.96 2.66 0.9783 122 0.0899 0.843 4.483 - 4.460 152 722 0.295 0.331 0.146 152 5.344 0.9500 0.9014 4.78 2.61 0.9654 100 -0.0716 0.756 4.460 - 4.438 167 780 0.275 0.310 0.140 167 5.281 0.9382 0.9241 4.69 2.51 0.9831 104 -0.0680 0.713 4.438 - 4.415 181 819 0.327 0.369 0.168 181 4.468 0.9577 0.9217 4.56 2.49 0.9690 114 0.0751 0.806 4.415 - 4.394 168 753 0.325 0.368 0.168 168 4.629 0.9655 0.9177 4.51 2.43 0.9664 105 -0.1115 0.772 4.394 - 4.372 171 690 0.319 0.366 0.173 171 4.269 0.9661 0.8896 4.11 2.28 0.9646 97 0.1210 0.795 4.372 - 4.351 162 608 0.303 0.351 0.172 162 4.173 0.9701 0.8940 3.81 2.07 0.9540 70 0.0074 0.740 4.351 - 4.331 156 561 0.263 0.305 0.149 156 4.549 0.9750 0.9048 3.69 2.03 0.9453 68 0.0133 0.711 4.331 - 4.311 176 671 0.380 0.439 0.212 176 3.055 0.9263 0.8922 3.88 2.11 0.9622 77 0.0156 0.691 4.311 - 4.291 163 566 0.287 0.335 0.168 163 4.222 0.9106 0.8377 3.56 2.02 0.9817 60 -0.0538 0.725 4.291 - 4.272 171 582 0.328 0.385 0.196 171 3.447 0.9000 0.8208 3.49 1.94 0.9425 59 -0.0979 0.766 4.272 - 4.253 159 515 0.306 0.361 0.185 159 3.596 0.9244 0.8050 3.35 1.90 0.9142 50 0.0517 0.775 4.253 - 4.234 143 470 0.378 0.444 0.226 143 2.967 0.8720 0.7603 3.38 1.91 0.8987 44 -0.0291 0.720 4.234 - 4.215 163 546 0.306 0.355 0.175 163 3.348 0.9006 0.7784 3.48 1.99 0.9773 59 -0.0362 0.715 4.215 - 4.197 144 447 0.351 0.411 0.207 144 2.737 0.9114 0.7517 3.28 1.96 0.9353 45 0.0086 0.706 4.197 - 4.180 159 467 0.320 0.376 0.192 159 2.739 0.8736 0.7212 3.09 1.82 0.9481 39 -0.1903 0.650 4.180 - 4.162 143 394 0.441 0.531 0.287 143 2.260 0.8412 0.7260 2.94 1.76 0.8522 36 -0.1177 0.780 4.162 - 4.145 154 426 0.440 0.526 0.280 154 2.512 0.8370 0.6667 2.95 1.77 0.8617 42 0.0524 0.744 4.145 - 4.128 150 464 0.621 0.738 0.386 150 1.810 0.8108 0.7321 3.21 1.79 0.7775 44 -0.1675 0.695 4.128 - 4.111 134 385 0.566 0.675 0.355 134 1.962 0.8024 0.6405 3.03 1.79 0.7495 31 -0.1410 0.724 4.111 - 4.095 147 398 0.483 0.577 0.306 147 2.016 0.8077 0.6442 2.93 1.80 0.8044 44 -0.0539 0.718 4.095 - 4.079 135 357 0.397 0.475 0.252 135 2.358 0.7759 0.6076 2.85 1.73 0.8825 30 -0.0780 0.697 4.079 - 4.063 122 318 0.461 0.557 0.304 122 1.928 0.7922 0.6069 2.80 1.68 0.8745 27 -0.2859 0.721 4.063 - 4.047 137 374 0.651 0.782 0.422 137 1.501 0.7874 0.6375 2.90 1.71 0.7678 31 -0.3183 0.651 4.047 - 4.032 140 379 0.551 0.659 0.350 140 1.737 0.7821 0.6203 2.89 1.74 0.8009 32 0.2207 0.802 4.032 - 4.017 115 292 0.782 0.951 0.523 115 1.287 0.6534 0.5260 2.76 1.67 0.7319 24 -0.3316 0.729 4.017 - 4.002 119 324 0.554 0.672 0.369 119 1.698 0.6467 0.5732 2.86 1.63 0.7882 27 0.0181 0.638 4.002 - 3.987 137 326 0.538 0.653 0.360 137 1.485 0.7527 0.5444 2.63 1.65 0.7442 28 -0.1526 0.697 3.987 - 3.973 109 264 0.937 1.156 0.662 109 1.044 0.6566 0.5235 2.62 1.58 0.4858 18 0.5243 0.858 3.973 - 3.958 122 295 0.763 0.940 0.534 122 1.238 0.6971 0.5185 2.64 1.61 0.4643 25 -0.1621 0.674 3.958 - 3.944 122 303 0.669 0.813 0.447 122 1.343 0.7011 0.5342 2.70 1.65 0.7297 27 -0.3180 0.664 3.944 - 3.930 97 257 1.023 1.244 0.689 97 0.944 0.6218 0.5070 2.82 1.67 0.4104 19 0.0436 0.816 3.930 - 3.917 118 285 1.131 1.386 0.781 118 0.859 0.6705 0.5346 2.61 1.56 0.5863 22 0.1181 0.770 3.917 - 3.903 111 275 0.665 0.807 0.446 111 1.481 0.5751 0.4882 2.68 1.58 0.6818 23 -0.1154 0.547 3.903 - 3.890 98 227 0.925 1.152 0.671 98 0.847 0.5976 0.4834 2.50 1.46 0.4630 14 -0.1007 0.684 3.890 - 3.877 74 172 1.175 1.436 0.809 74 1.080 0.4277 0.3503 2.54 1.51 0.3594 14 -0.1312 0.800 3.877 - 3.864 20 2 1.792 2.535 1.792 20 0.214 0.1143 0.0063 1.05 1.00 0.0000 0 0.0000 1.441 ------------------------------------------------------------------------------------------------------------------------------------------------ Total: 57.119 - 3.864 16405 76452 0.086 0.097 0.043 16405 11.850 0.9205 0.8693 4.71 2.61 0.9994 10039 0.0039 0.756 Overall InnerShell OuterShell --------------------------------------------------------------------------- Low resolution limit 57.119 57.119 3.877 High resolution limit 3.864 17.755 3.864 Rmerge (all I+ & I-) 0.086 0.021 1.792 Rmerge (within I+/I-) 0.084 0.021 0.000 Rmeas (all I+ & I-) 0.097 0.025 2.535 Rmeas (within I+/I-) 0.105 0.026 0.000 Rpim (all I+ & I-) 0.043 0.012 1.792 Rpim (within I+/I-) 0.061 0.016 0.000 Total number of observations 77311 934 21 Total number unique 16405 215 20 Mean(I)/sd(I) 11.9 49.4 0.2 Completeness 92.1 97.7 11.4 Multiplicity 4.7 4.3 1.1 CC(1/2) 0.999 1.000 NA Estimates (from AIMLESS) of resolution limits in reciprocal lattice directions: Along h axis from half-dataset correlation CC(1/2) > 0.30: limit = 3.86A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.59A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.10A from Mn(I/sd) > 0.00: limit = 3.86A == maximum resolution RESOLUTION RUN 1 57.13 3.8638 NOTE : time spent in cycle-5 = 10 sec NOTE : time spent in scaling = 50 sec NOTE : final statistics with 20 bins in aimless.mrfana20 mv: cannot stat `aimless_alldata_unmerged_fix_mrf_dcell.mtz': No such file or directory /home/software/xtal/gphl/gphl-20200116/autoPROC/bin/linux64/aP_scale: 1: rmsmall: not found aimless_alldata.mtz -> staraniso_alldata.mtz ... done apply mask to unmerged data ... done NOTE : setting high-resolution limit based on ellipsoidal fit (out of STARANISO) to 3.8745 A NOTE : setting bins from staraniso_alldata.mrfana20_obs_ell to " -bins 11.53213,9.06128,7.87455,7.12827,6.60514,6.19757,5.87779,5.60898,5.39262,5.20094,5.03355,4.88537,4.75041,4.62137,4.49709,4.38139,4.26233,4.14308,4.01703" NOTE : injecting " -bins 11.53213,9.06128,7.87455,7.12827,6.60514,6.19757,5.87779,5.60898,5.39262,5.20094,5.03355,4.88537,4.75041,4.62137,4.49709,4.38139,4.26233,4.14308,4.01703" into staraniso_alldata.mrfana20_meas_ell.sh final MTZ files : staraniso_alldata.mtz >>> after STARANISO analysis of final scaled/merged data : staraniso_alldata.mtz staraniso_alldata.table1 staraniso_alldata.xml staraniso_alldata.stats NOTE : time spent in finalising steps = 39 sec Normal termination (97 sec) ##############################################################################