dtscaleaverage: Copyright (c) 2000-2006 Rigaku d*TREK version 9.7 W8RSSI -- Mar 25 2008 CrystalClear 1.4.0 SP1: Copyright © 1998-2008 Rigaku, Inc. This log file created Fri Apr 13 13:26:27 2018 Command line: dtscaleaverage input.head dtprofit.ref -errormodel -reject sigma 3.00 \ -reject fraction 0.007500 -reject symabs -rebatch 50 -batchscale \ -reqab spherical 4 3 -out output.head ScalAveraged.ref --------- Command line option parsing -------- Header of file input.head successfully read. Reading reflection list dtprofit.ref ... Creflnlist::nRead with filename: dtprofit.ref INFO in Creflnlist::nRead, EOF after 145125 reflections read in (145125 total now in list). Batch scaling enabled. Reqab Option 'spherical' Argument 4.000000 read for option 'spherical' Argument 3.000000 read for option 'spherical' Output header file output.head Output reflection file ScalAveraged.ref ----- End of command line options ----- Crystal listing: Unit cell lengths: 77.5046 77.5046 38.0424 Unit cell angles: 90.0000 90.0000 90.0000 Unit cell volume: 228519.290 Orientation angles: -0.9987 10.7461 -12.9579 Mosaicity: 2.291 Description: unknown Spacegroup number: 96 name: P43212 Num. equiv. posns: 8 Rejection sigma set to 50.00 Maximum |ChiSq| selected so that 0.75% of data is rejected Sigma value set to 3.00 Using Auto Emul Auto Eadd. Sorting on batch ID ... ...done. Examining batch IDs and reflection resolution limits... 305 batch IDs were found in the input reflnlist. ...done. INFO: 53 reflections found and removed which are extinct in the spacegroup! Reflections exceeding resolution limits: 53 Kept: 145072 for scaling. Sorting on intensity ... ...done. Resorting on batch ID ... ...done. Sorting and reducing reflnlist to asymmetric unit ... ...done. ChiSq fitting parameters vs Resolution ----------------------------------------------------------- Resolution Range Contrib |ChiSq| Emul Eadd Eadd/Emul ----------------------------------------------------------- 38.75 - 3.31 11506 2.18 14.27 0.120 0.008 3.31 - 2.62 11072 1.78 14.27 0.123 0.009 2.62 - 2.29 11763 1.80 14.27 0.062 0.004 2.29 - 2.08 11882 1.27 14.27 0.042 0.003 2.08 - 1.93 11632 0.75 14.27 0.017 0.001 1.93 - 1.82 11719 0.31 14.27 0.029 0.002 1.82 - 1.73 9404 0.18 14.27 0.017 0.001 1.73 - 1.65 4854 0.14 14.27 0.000 0.000 1.65 - 1.59 2284 0.12 14.27 0.000 0.000 1.59 - 1.53 603 0.13 14.27 0.000 0.000 ----------------------------------------------------------- ChiSq fitting parameters vs I/sigI ------------------------------------------------------------------ Int/sigmaI Range Counts Contrib |ChiSq| Emul Eadd Eadd/Emul ------------------------------------------------------------------ > 20 - 18 521971 1252 6.97 14.27 0.020 0.001 18 - 16 250731 225 3.69 14.27 0.043 0.003 16 - 14 295841 357 3.24 14.27 0.050 0.003 14 - 12 280402 699 3.09 14.27 0.055 0.004 12 - 10 239295 474 2.37 14.27 0.061 0.004 10 - 8 199136 578 1.92 14.27 0.072 0.005 8 - 6 148142 964 1.66 14.27 0.093 0.007 6 - 4 169680 1593 1.81 14.27 0.115 0.008 4 - 2 88913 3793 1.88 14.27 0.155 0.011 2 - < 0 9633 76784 0.90 14.27 0.047 0.003 ------------------------------------------------------------------ Scan/Batch Information ----------------------------------------------------------------------- Scan First Last Num Rot Rot Rot/ Avg Min Max >= 50 batch batch batch start end batch ovlp ovlp ovlp ovlps ----------------------------------------------------------------------- 1??? 10003 10307 305 0.0 155.0 0.5 474 160 565 100.0 ----------------------------------------------------------------------- Calling Batch scale... Scale factors for 305 batches (variables in brackets were fixed.) -------------------------------------------------------------------------------- Batch id ... ... ... ... ... ... ... ... ... Scale factor... ... ... ... ... ... ... ... ... -------------------------------------------------------------------------------- 10003 10004 10005 10006 10007 10008 10009 10010 10011 10012 1.073 1.141 1.065 1.093 1.042 1.015 1.023 1.024 0.993 1.030 10013 10014 10015 10016 10017 10018 10019 10020 10021 10022 1.022 1.020 1.036 0.985 0.972 0.995 0.948 0.980 0.954 0.930 10023 10024 10025 10026 10027 10028 10029 10030 10031 10032 0.933 0.942 0.940 0.889 0.896 0.888 0.911 0.890 0.947 0.899 10033 10034 10035 10036 10037 10038 10039 10040 10041 10042 0.903 0.931 0.891 0.880 0.901 0.941 0.906 0.892 0.860 0.915 10043 10044 10045 10046 10047 10048 10049 10050 10051 10052 0.887 0.869 0.887 0.882 0.879 0.880 0.878 0.878 0.857 0.887 10053 10054 10055 10056 10057 10058 10059 10060 10061 10062 0.821 0.866 0.827 0.852 0.848 0.861 0.831 0.864 0.859 0.855 10063 10064 10065 10066 10067 10068 10069 10070 10071 10072 0.837 0.852 0.839 0.840 0.842 0.887 0.847 0.879 0.870 0.842 10073 10074 10075 10076 10077 10078 10079 10080 10081 10082 0.817 0.869 0.824 0.863 0.854 0.888 0.835 0.856 0.883 0.864 10083 10084 10085 10086 10087 10088 10089 10090 10091 10092 0.835 0.849 0.862 0.880 0.853 0.863 0.876 0.864 0.825 0.810 10093 10094 10095 10096 10097 10098 10099 10100 10101 10102 0.831 0.856 0.864 0.879 0.881 0.856 0.858 0.857 0.831 0.856 10103 10104 10105 10106 10107 10108 10109 10110 10111 10112 0.776 0.833 0.815 0.808 0.832 0.818 0.864 0.797 0.844 0.876 10113 10114 10115 10116 10117 10118 10119 10120 10121 10122 0.850 0.841 0.807 0.785 0.863 0.833 0.811 0.867 0.838 0.806 10123 10124 10125 10126 10127 10128 10129 10130 10131 10132 0.835 0.849 0.867 0.840 0.829 0.861 0.861 0.843 0.827 0.786 10133 10134 10135 10136 10137 10138 10139 10140 10141 10142 0.834 0.811 0.858 0.865 0.808 0.808 0.840 0.839 0.765 0.888 10143 10144 10145 10146 10147 10148 10149 10150 10151 10152 0.858 0.832 0.849 0.843 0.849 0.903 0.835 0.888 0.878 0.893 10153 10154 10155 10156 10157 10158 10159 10160 10161 10162 0.883 0.844 0.886 0.947 0.892 0.938 0.918 0.960 0.960 0.975 10163 10164 10165 10166 10167 10168 10169 10170 10171 10172 1.003 0.910 0.942 0.994 0.941 0.986 0.995 0.991 1.029 1.048 10173 10174 10175 10176 10177 10178 10179 10180 10181 10182 1.000 1.022 1.080 1.108 1.062 1.083 1.152 1.038 1.142 1.089 10183 10184 10185 10186 10187 10188 10189 10190 10191 10192 1.117 1.134 1.157 1.029 1.185 1.068 1.060 1.097 1.174 1.115 10193 10194 10195 10196 10197 10198 10199 10200 10201 10202 1.191 1.133 1.126 1.154 1.323 1.280 1.250 1.228 1.228 1.303 10203 10204 10205 10206 10207 10208 10209 10210 10211 10212 1.220 1.271 1.442 1.238 1.302 1.300 1.339 1.302 1.310 1.333 10213 10214 10215 10216 10217 10218 10219 10220 10221 10222 1.280 1.303 1.244 1.352 1.256 1.467 1.342 1.177 1.252 1.198 10223 10224 10225 10226 10227 10228 10229 10230 10231 10232 1.292 1.209 1.242 1.354 1.458 1.397 1.407 1.415 1.291 1.340 10233 10234 10235 10236 10237 10238 10239 10240 10241 10242 1.308 1.289 1.411 1.278 1.254 1.200 1.319 1.313 1.378 1.266 10243 10244 10245 10246 10247 10248 10249 10250 10251 10252 1.304 1.264 1.475 1.354 1.347 1.353 1.398 1.292 1.342 1.197 10253 10254 10255 10256 10257 10258 10259 10260 10261 10262 1.254 1.209 1.273 1.306 1.196 1.329 1.265 1.235 1.340 1.268 10263 10264 10265 10266 10267 10268 10269 10270 10271 10272 1.282 1.229 1.201 1.243 1.189 1.184 1.258 1.228 1.216 1.187 10273 10274 10275 10276 10277 10278 10279 10280 10281 10282 1.224 1.196 1.192 1.139 1.182 1.180 1.126 1.108 1.167 1.190 10283 10284 10285 10286 10287 10288 10289 10290 10291 10292 1.137 1.160 1.144 1.096 1.121 1.147 1.080 1.088 1.118 1.060 10293 10294 10295 10296 10297 10298 10299 10300 10301 10302 1.079 1.071 1.075 1.064 1.096 1.065 1.044 1.089 1.058 1.071 10303 10304 10305 10306 10307 1.043 1.050 1.032 1.020 1.081 -------------------------------------------------------------------------------- Batch scale results -------------------------------------------------------------------------- Rmerge before applying scale factors: 0.1842 Rmerge after applying scale factors with adjusted sigmas: 0.1335 Rmerge after applying scale factors without adjusted sigmas: 0.1425 (All R-merge values are computed for reflections having I/sig(I) >= 3.0) -------------------------------------------------------------------------- New orientation and index: 1 1 Reflections in input file: 145072 Reflections excluded: 7416 Reflections rejected: 0 Reflections in list: 145072 Running Reqab absorption correction: Reqab State ---------- Title: Reqab called from dtscaleaverage I+ and I- are treated as equivalent reflections. Sig I factor: 3.000000 Correction approach used for incident beam component: Planar harmonics Correction approach used for scattered beam component: Spherical harmonics Sigma cutoff for outlier test: 50.000000 Cutoff factor for singular value decomposition: 0.000001 X, Y, Z -X, -Y, Z -Y, X, Z Y, -X, Z Y, X, -Z -Y, -X, -Z -X, Y, -Z X, -Y, -Z Number of symmetry operations: 16 (includes Friedel related in Laue group) Filling arrays and forming temporary files Projection average, min and max= 0.001839 -0.393670 0.290386 Transformation for planar harmonics for set 1 0.982517 -0.041971 -0.180840 0.000000 0.974109 -0.226079 0.185647 0.222127 0.957079 II. Performing symmetry analysis to extract absorption surface information Equivalent reflection analysis Maximum difference in equivalent reflections is 5 sigma Average difference in equivalent reflections is 1 sigma Number of contributors= 29128 R(from ave)= 0.05697 (contributors only) Number of parameters= 81 Cycle= 1 Ave shift= 0.012361 Max shift= 0.071543 S del**2= 38762.20 Number of contributors= 29128 R(from ave)= 0.04714 (contributors only) Number of parameters= 81 Cycle= 2 Ave shift= 0.003003 Max shift= 0.016684 S del**2= 25434.92 Number of contributors= 29128 R(from ave)= 0.04617 (contributors only) Number of parameters= 81 Cycle= 3 Ave shift= 0.001182 Max shift= 0.006552 S del**2= 24694.76 Number of contributors= 29128 R(from ave)= 0.04597 (contributors only) Number of parameters= 81 Cycle= 4 Ave shift= 0.000606 Max shift= 0.002741 S del**2= 24524.19 III. Correcting data for absorption Min and max trans: 0.2477 1.0000 Original R= 0.0570 Final R= 0.0459 (contributors only) Number of equivalences= 29128 Number of equivalence classes= 4537 Absorption correction: Done. ChiSq fitting parameters vs Resolution ----------------------------------------------------------- Resolution Range Contrib |ChiSq| Emul Eadd Eadd/Emul ----------------------------------------------------------- 38.75 - 3.31 11235 1.36 8.97 0.132 0.015 3.31 - 2.62 10632 1.43 8.97 0.208 0.023 2.62 - 2.29 11527 1.83 8.97 0.197 0.022 2.29 - 2.08 11766 1.66 8.97 0.165 0.018 2.08 - 1.93 11711 1.00 8.97 0.135 0.015 1.93 - 1.82 11674 0.50 8.97 0.081 0.009 1.82 - 1.73 9267 0.34 8.97 0.032 0.004 1.73 - 1.65 4884 0.30 8.97 0.034 0.004 1.65 - 1.59 2331 0.27 8.97 0.048 0.005 1.59 - 1.53 609 0.31 8.97 0.051 0.006 ----------------------------------------------------------- ChiSq fitting parameters vs I/sigI ------------------------------------------------------------------ Int/sigmaI Range Counts Contrib |ChiSq| Emul Eadd Eadd/Emul ------------------------------------------------------------------ > 20 - 18 720175 1694 2.37 8.97 0.030 0.003 18 - 16 386817 370 1.63 8.97 0.047 0.005 16 - 14 330629 443 1.85 8.97 0.053 0.006 14 - 12 304956 943 1.31 8.97 0.059 0.007 12 - 10 296957 642 1.29 8.97 0.063 0.007 10 - 8 207008 912 1.19 8.97 0.076 0.008 8 - 6 195792 1089 1.12 8.97 0.091 0.010 6 - 4 153933 1726 0.97 8.97 0.119 0.013 4 - 2 91028 5241 1.51 8.97 0.160 0.018 2 - < 0 13152 72576 1.03 8.97 0.133 0.015 ------------------------------------------------------------------ Multiplicity of observed reflections -------------------------------------------------------------------------------- Mult | 1* 2 3 4 5 6 7 8 >8 -------------------------------------------------------------------------------- Refs | 0 802 791 1206 862 781 870 1242 9096 |ChiSq| | ---- 0.95 0.95 0.96 0.97 0.99 0.99 1.01 1.02 -------------------------------------------------------------------------------- *Reflections with a multiplicity of 1 are not used in scale factor refinement nor in Rmerge calculations. Reflections in input file Iout = Iin*Scale_factor*exp(2B_factor*sin^2(Theta)/lambda^2) -------------------------------------------------------------------------------- Batch Scale B Num Num Num Num Num name factor factor refs excluded rejs ovlps singles -------------------------------------------------------------------------------- 10003 1.073 0.000 160 11 1 159 0 10004 1.141 0.000 393 38 3 390 0 10005 1.065 0.000 478 36 1 476 1 10006 1.093 0.000 451 40 1 450 0 10007 1.042 0.000 522 46 1 520 1 10008 1.015 0.000 475 27 0 474 1 10009 1.023 0.000 510 39 3 507 0 10010 1.024 0.000 513 46 3 510 0 10011 0.993 0.000 503 42 3 500 0 10012 1.030 0.000 510 41 3 507 0 10013 1.022 0.000 519 32 2 516 1 10014 1.020 0.000 503 39 2 501 0 10015 1.036 0.000 518 50 6 512 0 10016 0.985 0.000 495 37 3 492 0 10017 0.972 0.000 491 39 3 487 1 10018 0.995 0.000 494 37 2 490 2 10019 0.948 0.000 535 45 3 532 0 10020 0.980 0.000 488 48 5 483 0 10021 0.954 0.000 495 52 1 493 1 10022 0.930 0.000 504 53 2 502 0 10023 0.933 0.000 531 37 2 529 0 10024 0.942 0.000 526 39 4 521 1 10025 0.940 0.000 506 47 3 503 0 10026 0.889 0.000 533 46 5 528 0 10027 0.896 0.000 519 33 1 518 0 10028 0.888 0.000 510 33 3 506 1 10029 0.911 0.000 505 35 1 504 0 10030 0.890 0.000 541 32 2 538 1 10031 0.947 0.000 485 52 4 481 0 10032 0.899 0.000 492 41 0 491 1 10033 0.903 0.000 556 49 1 555 0 10034 0.931 0.000 483 36 0 482 1 10035 0.891 0.000 489 38 5 484 0 10036 0.880 0.000 493 40 3 489 1 10037 0.901 0.000 502 49 1 500 1 10038 0.941 0.000 489 45 2 486 1 10039 0.906 0.000 528 48 4 523 1 10040 0.892 0.000 499 41 3 495 1 10041 0.860 0.000 529 62 3 524 2 10042 0.915 0.000 520 45 6 514 0 10043 0.887 0.000 514 54 0 512 2 10044 0.869 0.000 527 35 2 525 0 10045 0.887 0.000 533 46 1 531 1 10046 0.882 0.000 500 39 1 497 2 10047 0.879 0.000 509 47 0 509 0 10048 0.880 0.000 480 50 0 477 3 10049 0.878 0.000 469 46 2 467 0 10050 0.878 0.000 478 39 1 476 1 10051 0.857 0.000 539 47 0 538 1 10052 0.887 0.000 544 56 2 540 2 10053 0.821 0.000 524 49 3 519 2 10054 0.866 0.000 531 51 1 529 1 10055 0.827 0.000 530 51 3 526 1 10056 0.852 0.000 502 51 2 498 2 10057 0.848 0.000 515 47 0 513 2 10058 0.861 0.000 511 43 0 510 1 10059 0.831 0.000 475 46 2 472 1 10060 0.864 0.000 462 45 3 457 2 10061 0.859 0.000 526 56 3 522 1 10062 0.855 0.000 554 53 0 552 2 10063 0.837 0.000 493 54 2 489 2 10064 0.852 0.000 538 53 1 536 1 10065 0.839 0.000 495 41 1 492 2 10066 0.840 0.000 514 49 3 509 2 10067 0.842 0.000 483 53 1 480 2 10068 0.887 0.000 468 55 1 465 2 10069 0.847 0.000 499 50 2 496 1 10070 0.879 0.000 561 50 1 557 3 10071 0.870 0.000 515 43 2 510 3 10072 0.842 0.000 521 45 2 517 2 10073 0.817 0.000 489 53 2 486 1 10074 0.869 0.000 509 55 0 508 1 10075 0.824 0.000 472 53 2 469 1 10076 0.863 0.000 453 46 1 452 0 10077 0.854 0.000 509 50 2 506 1 10078 0.888 0.000 549 68 7 542 0 10079 0.835 0.000 528 50 2 526 0 10080 0.856 0.000 541 67 2 539 0 10081 0.883 0.000 473 49 2 471 0 10082 0.864 0.000 469 65 1 468 0 10083 0.835 0.000 474 45 0 473 1 10084 0.849 0.000 501 51 2 499 0 10085 0.862 0.000 565 62 3 562 0 10086 0.880 0.000 509 49 2 507 0 10087 0.853 0.000 486 47 7 479 0 10088 0.863 0.000 495 42 5 489 1 10089 0.876 0.000 487 56 5 481 1 10090 0.864 0.000 451 55 0 450 1 10091 0.825 0.000 548 53 9 538 1 10092 0.810 0.000 523 47 2 520 1 10093 0.831 0.000 500 60 3 497 0 10094 0.856 0.000 506 44 2 504 0 10095 0.864 0.000 452 53 5 446 1 10096 0.879 0.000 500 71 4 496 0 10097 0.881 0.000 489 61 5 483 1 10098 0.856 0.000 525 53 1 523 1 10099 0.858 0.000 497 73 4 490 3 10100 0.857 0.000 489 57 4 485 0 10101 0.831 0.000 478 52 4 471 3 10102 0.856 0.000 460 53 1 459 0 10103 0.776 0.000 455 50 5 449 1 10104 0.833 0.000 498 53 4 492 2 10105 0.815 0.000 495 66 2 493 0 10106 0.808 0.000 497 50 7 486 4 10107 0.832 0.000 483 59 3 479 1 10108 0.818 0.000 480 58 3 475 2 10109 0.864 0.000 461 54 3 458 0 10110 0.797 0.000 473 46 6 466 1 10111 0.844 0.000 456 57 0 451 5 10112 0.876 0.000 478 52 4 473 1 10113 0.850 0.000 453 59 4 446 3 10114 0.841 0.000 463 62 4 459 0 10115 0.807 0.000 451 33 5 445 1 10116 0.785 0.000 476 46 7 465 4 10117 0.863 0.000 449 51 3 446 0 10118 0.833 0.000 449 54 4 442 3 10119 0.811 0.000 481 41 2 479 0 10120 0.867 0.000 450 46 3 446 1 10121 0.838 0.000 448 53 2 442 4 10122 0.806 0.000 438 54 7 428 3 10123 0.835 0.000 460 58 3 455 2 10124 0.849 0.000 466 54 2 464 0 10125 0.867 0.000 438 44 1 436 1 10126 0.840 0.000 472 50 0 469 3 10127 0.829 0.000 419 34 0 419 0 10128 0.861 0.000 432 49 5 425 2 10129 0.861 0.000 401 51 1 400 0 10130 0.843 0.000 485 54 2 483 0 10131 0.827 0.000 439 41 2 436 1 10132 0.786 0.000 410 45 4 406 0 10133 0.834 0.000 434 55 2 431 1 10134 0.811 0.000 418 53 2 415 1 10135 0.858 0.000 424 42 1 421 2 10136 0.865 0.000 438 44 1 437 0 10137 0.808 0.000 435 59 2 432 1 10138 0.808 0.000 436 40 3 432 1 10139 0.840 0.000 407 48 0 407 0 10140 0.839 0.000 447 66 2 443 2 10141 0.765 0.000 444 46 3 440 1 10142 0.888 0.000 456 55 3 452 1 10143 0.858 0.000 442 58 3 437 2 10144 0.832 0.000 433 60 5 426 2 10145 0.849 0.000 462 55 1 458 3 10146 0.843 0.000 425 49 1 422 2 10147 0.849 0.000 443 51 0 442 1 10148 0.903 0.000 458 48 2 451 5 10149 0.835 0.000 477 62 2 472 3 10150 0.888 0.000 440 38 3 434 3 10151 0.878 0.000 484 58 5 475 4 10152 0.893 0.000 449 51 2 444 3 10153 0.883 0.000 443 66 2 436 5 10154 0.844 0.000 456 53 2 452 2 10155 0.886 0.000 483 68 1 475 7 10156 0.947 0.000 471 58 1 468 2 10157 0.892 0.000 461 66 1 455 5 10158 0.938 0.000 486 70 2 476 8 10159 0.918 0.000 463 62 2 458 3 10160 0.960 0.000 481 67 3 477 1 10161 0.960 0.000 493 63 2 484 7 10162 0.975 0.000 498 86 3 492 3 10163 1.003 0.000 468 61 5 457 6 10164 0.910 0.000 493 64 4 486 3 10165 0.942 0.000 490 69 4 479 7 10166 0.994 0.000 471 67 2 467 2 10167 0.941 0.000 525 89 4 518 3 10168 0.986 0.000 471 54 1 469 1 10169 0.995 0.000 483 72 3 478 2 10170 0.991 0.000 491 66 5 484 2 10171 1.029 0.000 469 75 2 464 3 10172 1.048 0.000 498 76 0 498 0 10173 1.000 0.000 495 54 4 490 1 10174 1.022 0.000 477 61 3 472 2 10175 1.080 0.000 504 46 0 504 0 10176 1.108 0.000 501 80 1 499 1 10177 1.062 0.000 476 72 4 471 1 10178 1.083 0.000 499 69 2 495 2 10179 1.152 0.000 455 58 5 450 0 10180 1.038 0.000 513 96 2 510 1 10181 1.142 0.000 453 69 4 448 1 10182 1.089 0.000 479 77 2 477 0 10183 1.117 0.000 491 81 2 488 1 10184 1.134 0.000 464 77 5 459 0 10185 1.157 0.000 488 71 4 484 0 10186 1.029 0.000 476 82 4 472 0 10187 1.185 0.000 472 77 8 463 1 10188 1.068 0.000 479 66 3 476 0 10189 1.060 0.000 469 77 9 460 0 10190 1.097 0.000 471 80 1 470 0 10191 1.174 0.000 456 73 5 451 0 10192 1.115 0.000 487 74 7 480 0 10193 1.191 0.000 487 76 0 485 2 10194 1.133 0.000 442 78 1 440 1 10195 1.126 0.000 483 74 2 481 0 10196 1.154 0.000 454 58 1 453 0 10197 1.323 0.000 475 78 6 468 1 10198 1.280 0.000 455 74 7 448 0 10199 1.250 0.000 438 71 5 431 2 10200 1.228 0.000 452 62 2 450 0 10201 1.228 0.000 473 73 7 463 3 10202 1.303 0.000 409 62 3 404 2 10203 1.220 0.000 463 75 4 458 1 10204 1.271 0.000 480 74 2 476 2 10205 1.442 0.000 427 48 15 412 0 10206 1.238 0.000 457 84 4 450 3 10207 1.302 0.000 448 89 4 444 0 10208 1.300 0.000 449 58 5 443 1 10209 1.339 0.000 422 54 4 417 1 10210 1.302 0.000 440 67 3 436 1 10211 1.310 0.000 455 63 6 448 1 10212 1.333 0.000 428 61 6 422 0 10213 1.280 0.000 442 73 5 436 1 10214 1.303 0.000 464 52 6 457 1 10215 1.244 0.000 451 61 2 449 0 10216 1.352 0.000 431 75 6 425 0 10217 1.256 0.000 425 54 4 421 0 10218 1.467 0.000 436 44 8 428 0 10219 1.342 0.000 410 46 4 406 0 10220 1.177 0.000 421 48 1 420 0 10221 1.252 0.000 394 64 2 392 0 10222 1.198 0.000 432 45 7 425 0 10223 1.292 0.000 433 51 4 429 0 10224 1.209 0.000 387 56 5 381 1 10225 1.242 0.000 363 48 6 357 0 10226 1.354 0.000 388 47 10 378 0 10227 1.458 0.000 409 49 9 400 0 10228 1.397 0.000 396 44 7 389 0 10229 1.407 0.000 391 45 7 384 0 10230 1.415 0.000 412 52 12 399 1 10231 1.291 0.000 418 47 5 412 1 10232 1.340 0.000 401 50 3 397 1 10233 1.308 0.000 395 52 3 391 1 10234 1.289 0.000 431 39 6 424 1 10235 1.411 0.000 434 54 12 421 1 10236 1.278 0.000 457 63 2 455 0 10237 1.254 0.000 436 39 3 432 1 10238 1.200 0.000 464 58 6 458 0 10239 1.319 0.000 463 54 9 453 1 10240 1.313 0.000 466 44 5 461 0 10241 1.378 0.000 461 59 4 455 2 10242 1.266 0.000 449 50 3 446 0 10243 1.304 0.000 455 60 3 452 0 10244 1.264 0.000 485 46 5 478 2 10245 1.475 0.000 475 62 13 458 4 10246 1.354 0.000 483 64 6 475 2 10247 1.347 0.000 451 64 7 442 2 10248 1.353 0.000 441 44 8 433 0 10249 1.398 0.000 513 55 12 499 2 10250 1.292 0.000 491 51 8 482 1 10251 1.342 0.000 461 51 4 455 2 10252 1.197 0.000 503 66 9 492 2 10253 1.254 0.000 484 53 9 474 1 10254 1.209 0.000 461 48 4 456 1 10255 1.273 0.000 488 47 11 476 1 10256 1.306 0.000 455 55 13 439 3 10257 1.196 0.000 518 52 8 509 1 10258 1.329 0.000 514 54 9 503 2 10259 1.265 0.000 480 55 5 474 1 10260 1.235 0.000 460 45 7 452 1 10261 1.340 0.000 501 38 6 493 2 10262 1.268 0.000 466 58 5 461 0 10263 1.282 0.000 511 45 5 505 1 10264 1.229 0.000 516 57 5 510 1 10265 1.201 0.000 543 76 8 535 0 10266 1.243 0.000 437 46 2 434 1 10267 1.189 0.000 475 41 4 470 1 10268 1.184 0.000 504 63 3 500 1 10269 1.258 0.000 449 45 7 441 1 10270 1.228 0.000 483 46 6 477 0 10271 1.216 0.000 567 55 6 559 2 10272 1.187 0.000 508 52 5 502 1 10273 1.224 0.000 472 43 4 468 0 10274 1.196 0.000 463 52 6 457 0 10275 1.192 0.000 497 60 7 490 0 10276 1.139 0.000 487 44 2 484 1 10277 1.182 0.000 512 37 6 505 1 10278 1.180 0.000 549 57 3 546 0 10279 1.126 0.000 509 45 2 507 0 10280 1.108 0.000 441 51 6 434 1 10281 1.167 0.000 452 49 2 450 0 10282 1.190 0.000 507 41 2 502 3 10283 1.137 0.000 500 59 2 498 0 10284 1.160 0.000 527 58 3 524 0 10285 1.144 0.000 506 63 6 500 0 10286 1.096 0.000 495 52 3 492 0 10287 1.121 0.000 508 67 4 503 1 10288 1.147 0.000 500 53 5 494 1 10289 1.080 0.000 449 56 6 441 2 10290 1.088 0.000 489 66 4 485 0 10291 1.118 0.000 478 53 4 473 1 10292 1.060 0.000 533 49 3 527 3 10293 1.079 0.000 530 72 2 528 0 10294 1.071 0.000 516 56 2 512 2 10295 1.075 0.000 525 54 4 521 0 10296 1.064 0.000 476 56 2 473 1 10297 1.096 0.000 460 55 3 457 0 10298 1.065 0.000 495 62 3 491 1 10299 1.044 0.000 455 56 7 445 3 10300 1.089 0.000 514 43 4 509 1 10301 1.058 0.000 514 56 9 504 1 10302 1.071 0.000 480 59 3 477 0 10303 1.043 0.000 500 57 1 498 1 10304 1.050 0.000 517 62 4 513 0 10305 1.032 0.000 490 66 5 483 2 10306 1.020 0.000 351 46 1 350 0 10307 1.081 0.000 163 17 6 157 0 -------------------------------------------------------------------------------- All batches --- --- 145072 16492 1089 143632 351 Distribution of reduced ChiSquared (|ChiSq|) ----------------------------------------------------------------------------- |ChiSq| <1.30 1.60 2.00 3.00 4.00 5.00 6.50 8.00 >10.00 ----------------------------------------------------------------------------- Num unique ref 12236 831 849 1115 396 145 65 9 4 Num reflns 107040 8991 9295 12234 4084 1353 520 38 12 Avg mult 8.7 10.8 10.9 11.0 10.3 9.3 8.0 4.2 3.0 Shell %unique 78.2 5.3 5.4 7.1 2.5 0.9 0.4 0.1 0.0 Cumul %unique 78.2 83.5 88.9 96.0 98.6 99.5 99.9 100.0 100.0 ----------------------------------------------------------------------------- In the tables below Rmerge is defined as: Rmerge = Sum Sum |Ihi - | / Sum Sum h i h i where Ihi is the ith used observation for unique hkl h, and is the mean intensity for unique hkl h. Num_Obs = Num_Overlaps + Num_Rejects + Num_Singles Num_Mults counts only sym. related groups with at least 2 reflections. Exclusions are included in statistics. |ChiSq| and Rmerge are taken over all non-rejected reflections having a redundancy of at least 2. and Average are taken over all non-rejected reflections. Rmerge vs Batch -------------------------------------------------------------------------------- Batch Average Num Num Num Num I/sig Rducd Rmerge Rmerge name counts obs rejs ovlps single unavg ChiSq batch cumul -------------------------------------------------------------------------------- 10003 51262 160 1 159 0 3.4 0.84 0.126 0.126 10004 60539 393 3 390 0 3.7 1.00 0.113 0.116 10005 57497 478 1 476 1 3.6 0.91 0.089 0.104 10006 59948 451 1 450 0 3.8 0.93 0.093 0.100 10007 70883 522 1 520 1 4.0 0.97 0.092 0.098 10008 44947 475 0 474 1 3.4 0.95 0.117 0.101 10009 53163 510 3 507 0 3.4 0.98 0.113 0.103 10010 53994 513 3 510 0 3.5 0.89 0.102 0.102 10011 69012 503 3 500 0 3.7 1.00 0.085 0.100 10012 57561 510 3 507 0 3.5 1.01 0.111 0.101 10013 53908 519 2 516 1 3.6 1.02 0.112 0.102 10014 72014 503 2 501 0 3.8 0.99 0.090 0.101 10015 66058 518 6 512 0 3.5 1.02 0.110 0.102 10016 52606 495 3 492 0 3.4 1.01 0.107 0.102 10017 54804 491 3 487 1 3.4 1.04 0.105 0.102 10018 55601 494 2 490 2 3.5 0.97 0.112 0.103 10019 59550 535 3 532 0 3.5 0.98 0.097 0.102 10020 55753 488 5 483 0 3.4 1.00 0.111 0.103 10021 52436 495 1 493 1 3.3 1.01 0.124 0.104 10022 53247 504 2 502 0 3.4 0.96 0.114 0.104 10023 49999 531 2 529 0 3.7 1.03 0.108 0.105 10024 64487 526 4 521 1 3.9 1.05 0.093 0.104 10025 59612 506 3 503 0 3.6 1.02 0.103 0.104 10026 61805 533 5 528 0 3.9 1.07 0.101 0.104 10027 55457 519 1 518 0 3.6 0.96 0.095 0.103 10028 56328 510 3 506 1 3.4 1.04 0.107 0.104 10029 58991 505 1 504 0 3.8 1.07 0.104 0.104 10030 56782 541 2 538 1 3.5 1.02 0.097 0.103 10031 65853 485 4 481 0 3.8 1.04 0.108 0.103 10032 52725 492 0 491 1 3.4 1.05 0.109 0.104 10033 67670 556 1 555 0 3.6 0.93 0.090 0.103 10034 60300 483 0 482 1 3.6 1.04 0.107 0.103 10035 40901 489 5 484 0 3.0 0.94 0.112 0.103 10036 48487 493 3 489 1 3.4 0.97 0.113 0.104 10037 60781 502 1 500 1 3.6 1.05 0.101 0.103 10038 51735 489 2 486 1 3.3 1.00 0.123 0.104 10039 48756 528 4 523 1 3.3 1.04 0.127 0.105 10040 63434 499 3 495 1 3.6 0.98 0.091 0.104 10041 66995 529 3 524 2 3.7 1.04 0.083 0.103 10042 76297 520 6 514 0 4.0 0.99 0.096 0.103 10043 61980 514 0 512 2 3.7 1.02 0.097 0.103 10044 51193 527 2 525 0 3.4 1.00 0.096 0.103 10045 64980 533 1 531 1 4.0 0.98 0.093 0.103 10046 57202 500 1 497 2 3.5 1.00 0.106 0.103 10047 49781 509 0 509 0 3.3 1.03 0.107 0.103 10048 54709 480 0 477 3 3.5 1.01 0.091 0.103 10049 47890 469 2 467 0 3.2 0.95 0.105 0.103 10050 55512 478 1 476 1 3.4 0.96 0.104 0.103 10051 54278 539 0 538 1 3.4 0.92 0.104 0.103 10052 62751 544 2 540 2 3.7 0.93 0.102 0.103 10053 49585 524 3 519 2 3.3 0.90 0.091 0.102 10054 58077 531 1 529 1 3.6 1.09 0.111 0.103 10055 56444 530 3 526 1 3.4 0.94 0.096 0.102 10056 53684 502 2 498 2 3.3 0.88 0.088 0.102 10057 55734 515 0 513 2 3.4 0.97 0.109 0.102 10058 49355 511 0 510 1 3.3 1.03 0.131 0.103 10059 48579 475 2 472 1 3.3 0.95 0.088 0.103 10060 57063 462 3 457 2 3.7 1.01 0.095 0.102 10061 60264 526 3 522 1 3.5 1.00 0.094 0.102 10062 67225 554 0 552 2 3.5 0.95 0.103 0.102 10063 62059 493 2 489 2 3.4 0.91 0.103 0.102 10064 54223 538 1 536 1 3.3 0.98 0.104 0.102 10065 47909 495 1 492 2 3.2 0.92 0.106 0.102 10066 54642 514 3 509 2 3.4 1.05 0.110 0.103 10067 58369 483 1 480 2 3.5 0.90 0.093 0.102 10068 61031 468 1 465 2 3.4 0.95 0.110 0.102 10069 68215 499 2 496 1 3.6 0.90 0.093 0.102 10070 65538 561 1 557 3 3.6 1.06 0.122 0.103 10071 53810 515 2 510 3 3.5 0.97 0.112 0.103 10072 46891 521 2 517 2 3.0 0.90 0.102 0.103 10073 53534 489 2 486 1 3.4 0.94 0.092 0.103 10074 61028 509 0 508 1 3.4 0.85 0.098 0.103 10075 60915 472 2 469 1 3.7 0.91 0.092 0.102 10076 43957 453 1 452 0 3.1 0.91 0.105 0.102 10077 51349 509 2 506 1 3.4 0.98 0.103 0.102 10078 56706 549 7 542 0 3.3 0.96 0.109 0.103 10079 44735 528 2 526 0 2.8 0.94 0.106 0.103 10080 54746 541 2 539 0 3.3 0.98 0.101 0.103 10081 49002 473 2 471 0 3.2 0.91 0.108 0.103 10082 59204 469 1 468 0 3.5 0.96 0.090 0.102 10083 58382 474 0 473 1 3.6 0.93 0.083 0.102 10084 44848 501 2 499 0 3.0 0.90 0.099 0.102 10085 52908 565 3 562 0 3.1 1.01 0.100 0.102 10086 46692 509 2 507 0 3.1 0.96 0.118 0.102 10087 37132 486 7 479 0 2.7 0.99 0.130 0.103 10088 55559 495 5 489 1 3.4 1.00 0.108 0.103 10089 58464 487 5 481 1 3.2 1.04 0.115 0.103 10090 63691 451 0 450 1 3.7 1.03 0.096 0.103 10091 52051 548 9 538 1 3.0 0.92 0.094 0.103 10092 42065 523 2 520 1 2.9 1.03 0.120 0.103 10093 45450 500 3 497 0 2.9 1.01 0.124 0.103 10094 39765 506 2 504 0 2.9 0.97 0.139 0.103 10095 51802 452 5 446 1 3.3 1.10 0.110 0.103 10096 58930 500 4 496 0 3.4 1.05 0.116 0.103 10097 62004 489 5 483 1 3.5 1.06 0.112 0.104 10098 47931 525 1 523 1 3.1 1.00 0.130 0.104 10099 51764 497 4 490 3 3.2 1.05 0.111 0.104 10100 50109 489 4 485 0 3.1 1.00 0.125 0.104 10101 35648 478 4 471 3 2.7 1.03 0.136 0.104 10102 55915 460 1 459 0 3.4 1.02 0.116 0.104 10103 59777 455 5 449 1 2.9 1.06 0.111 0.104 10104 48412 498 4 492 2 3.2 0.99 0.113 0.104 10105 42680 495 2 493 0 2.9 1.05 0.126 0.105 10106 55674 497 7 486 4 3.5 1.08 0.105 0.105 10107 48883 483 3 479 1 3.0 1.03 0.109 0.105 10108 52470 480 3 475 2 3.1 1.00 0.109 0.105 10109 63785 461 3 458 0 3.8 1.11 0.114 0.105 10110 49625 473 6 466 1 3.2 1.14 0.131 0.105 10111 33285 456 0 451 5 2.5 1.01 0.153 0.105 10112 52387 478 4 473 1 3.2 1.13 0.139 0.106 10113 46715 453 4 446 3 3.0 1.12 0.118 0.106 10114 65807 463 4 459 0 3.4 1.02 0.104 0.106 10115 52853 451 5 445 1 3.2 1.07 0.099 0.106 10116 37411 476 7 465 4 2.6 1.08 0.134 0.106 10117 49421 449 3 446 0 3.1 1.03 0.125 0.106 10118 47268 449 4 442 3 3.0 1.01 0.117 0.106 10119 46231 481 2 479 0 3.1 1.15 0.120 0.106 10120 55799 450 3 446 1 3.3 1.06 0.123 0.106 10121 46550 448 2 442 4 3.1 1.00 0.115 0.106 10122 47782 438 7 428 3 3.1 1.00 0.124 0.106 10123 44914 460 3 455 2 2.8 1.06 0.133 0.106 10124 46764 466 2 464 0 3.0 1.01 0.129 0.107 10125 43851 438 1 436 1 3.0 1.03 0.144 0.107 10126 45850 472 0 469 3 3.0 1.06 0.120 0.107 10127 43792 419 0 419 0 3.0 1.05 0.140 0.107 10128 55665 432 5 425 2 3.3 1.12 0.125 0.107 10129 43085 401 1 400 0 2.8 0.99 0.143 0.107 10130 43749 485 2 483 0 3.1 1.01 0.123 0.108 10131 60448 439 2 436 1 3.4 1.07 0.099 0.107 10132 36432 410 4 406 0 2.8 0.97 0.144 0.108 10133 47885 434 2 431 1 3.2 0.97 0.112 0.108 10134 63320 418 2 415 1 3.6 1.02 0.089 0.107 10135 38943 424 1 421 2 2.8 1.08 0.138 0.108 10136 55335 438 1 437 0 3.1 1.04 0.123 0.108 10137 36338 435 2 432 1 2.7 1.03 0.146 0.108 10138 39092 436 3 432 1 2.7 1.02 0.144 0.108 10139 44915 407 0 407 0 3.0 0.95 0.104 0.108 10140 53447 447 2 443 2 3.3 0.98 0.099 0.108 10141 35324 444 3 440 1 2.6 1.01 0.140 0.108 10142 37049 456 3 452 1 2.7 1.01 0.156 0.108 10143 41159 442 3 437 2 2.9 1.02 0.116 0.108 10144 42264 433 5 426 2 2.6 0.92 0.124 0.108 10145 36273 462 1 458 3 2.7 0.93 0.124 0.109 10146 38642 425 1 422 2 2.8 0.94 0.114 0.109 10147 40610 443 0 442 1 2.7 1.06 0.137 0.109 10148 54216 458 2 451 5 3.2 1.00 0.114 0.109 10149 40436 477 2 472 3 2.7 0.93 0.123 0.109 10150 49691 440 3 434 3 3.1 0.91 0.110 0.109 10151 53217 484 5 475 4 3.3 0.93 0.095 0.109 10152 42690 449 2 444 3 3.0 1.02 0.125 0.109 10153 37740 443 2 436 5 2.6 0.92 0.117 0.109 10154 32924 456 2 452 2 2.6 0.99 0.137 0.109 10155 47535 483 1 475 7 3.1 0.96 0.113 0.109 10156 42208 471 1 468 2 2.8 1.00 0.142 0.109 10157 37514 461 1 455 5 2.7 0.91 0.109 0.109 10158 39982 486 2 476 8 2.6 0.89 0.107 0.109 10159 48376 463 2 458 3 2.8 0.96 0.118 0.109 10160 40391 481 3 477 1 2.8 0.92 0.127 0.109 10161 48010 493 2 484 7 3.1 1.00 0.102 0.109 10162 42538 498 3 492 3 2.7 0.95 0.119 0.109 10163 41906 468 5 457 6 2.6 0.93 0.130 0.109 10164 31044 493 4 486 3 2.6 0.98 0.138 0.110 10165 30842 490 4 479 7 2.4 0.91 0.125 0.110 10166 42093 471 2 467 2 3.0 0.92 0.113 0.110 10167 35506 525 4 518 3 2.6 0.91 0.116 0.110 10168 35250 471 1 469 1 2.7 0.93 0.126 0.110 10169 30236 483 3 478 2 2.3 0.91 0.139 0.110 10170 52217 491 5 484 2 3.4 1.00 0.094 0.110 10171 43235 469 2 464 3 2.9 0.94 0.111 0.110 10172 43232 498 0 498 0 2.6 0.89 0.100 0.110 10173 31869 495 4 490 1 2.5 0.90 0.124 0.110 10174 34173 477 3 472 2 2.6 0.92 0.117 0.110 10175 37186 504 0 504 0 2.7 0.97 0.127 0.110 10176 35928 501 1 499 1 2.8 0.92 0.121 0.110 10177 25373 476 4 471 1 2.4 0.96 0.130 0.110 10178 29344 499 2 495 2 2.5 0.95 0.133 0.110 10179 32741 455 5 450 0 2.6 0.97 0.144 0.110 10180 30274 513 2 510 1 2.6 0.89 0.127 0.110 10181 31723 453 4 448 1 2.6 0.92 0.120 0.110 10182 37477 479 2 477 0 2.7 0.97 0.118 0.110 10183 36681 491 2 488 1 2.8 0.96 0.115 0.110 10184 29782 464 5 459 0 2.5 0.90 0.144 0.110 10185 27585 488 4 484 0 2.3 0.92 0.147 0.110 10186 38200 476 4 472 0 2.6 0.93 0.130 0.111 10187 31277 472 8 463 1 2.5 0.90 0.156 0.111 10188 34953 479 3 476 0 2.6 0.95 0.110 0.111 10189 37800 469 9 460 0 3.0 0.96 0.117 0.111 10190 27148 471 1 470 0 2.5 0.99 0.122 0.111 10191 36389 456 5 451 0 2.6 0.94 0.114 0.111 10192 40787 487 7 480 0 2.9 0.96 0.109 0.111 10193 34299 487 0 485 2 2.5 0.97 0.139 0.111 10194 28015 442 1 440 1 2.5 0.92 0.139 0.111 10195 39084 483 2 481 0 3.0 0.95 0.098 0.111 10196 25903 454 1 453 0 2.3 0.90 0.153 0.111 10197 31119 475 6 468 1 2.4 0.93 0.153 0.111 10198 28651 455 7 448 0 2.4 0.91 0.138 0.111 10199 35533 438 5 431 2 2.5 0.95 0.154 0.111 10200 47961 452 2 450 0 2.9 0.93 0.100 0.111 10201 27631 473 7 463 3 2.4 0.98 0.098 0.111 10202 34484 409 3 404 2 2.6 1.01 0.135 0.111 10203 40269 463 4 458 1 2.9 0.92 0.096 0.111 10204 42896 480 2 476 2 2.8 0.94 0.105 0.111 10205 27609 427 15 412 0 2.4 1.00 0.202 0.111 10206 40142 457 4 450 3 3.0 0.99 0.109 0.111 10207 36513 448 4 444 0 2.7 0.93 0.117 0.111 10208 33621 449 5 443 1 2.6 0.88 0.110 0.111 10209 25157 422 4 417 1 2.3 1.03 0.157 0.112 10210 36274 440 3 436 1 2.7 0.99 0.135 0.112 10211 28954 455 6 448 1 2.4 0.92 0.142 0.112 10212 52691 428 6 422 0 3.0 0.96 0.108 0.112 10213 35067 442 5 436 1 2.9 0.88 0.108 0.112 10214 47922 464 6 457 1 3.0 0.93 0.094 0.112 10215 48079 451 2 449 0 3.3 0.95 0.085 0.111 10216 42013 431 6 425 0 2.9 0.95 0.119 0.111 10217 45429 425 4 421 0 3.0 0.97 0.129 0.112 10218 28865 436 8 428 0 2.3 0.91 0.144 0.112 10219 42756 410 4 406 0 3.0 1.05 0.114 0.112 10220 29830 421 1 420 0 2.6 0.90 0.137 0.112 10221 42014 394 2 392 0 2.9 1.03 0.129 0.112 10222 38499 432 7 425 0 3.0 0.93 0.120 0.112 10223 34053 433 4 429 0 2.7 1.08 0.106 0.112 10224 33724 387 5 381 1 2.9 1.03 0.117 0.112 10225 34055 363 6 357 0 3.0 1.01 0.132 0.112 10226 38192 388 10 378 0 2.9 1.01 0.109 0.112 10227 31144 409 9 400 0 2.6 1.02 0.139 0.112 10228 38770 396 7 389 0 2.5 1.00 0.180 0.112 10229 45014 391 7 384 0 3.0 1.04 0.120 0.112 10230 45579 412 12 399 1 2.9 1.10 0.120 0.112 10231 50099 418 5 412 1 3.5 1.00 0.109 0.112 10232 41898 401 3 397 1 3.0 1.12 0.141 0.112 10233 39894 395 3 391 1 3.0 1.04 0.120 0.112 10234 38268 431 6 424 1 3.0 1.06 0.113 0.112 10235 38313 434 12 421 1 2.9 1.03 0.130 0.112 10236 41030 457 2 455 0 3.0 1.03 0.108 0.112 10237 41107 436 3 432 1 3.0 1.08 0.100 0.112 10238 36202 464 6 458 0 2.9 0.94 0.109 0.112 10239 36488 463 9 453 1 2.9 1.09 0.128 0.112 10240 48110 466 5 461 0 3.1 0.96 0.115 0.112 10241 49127 461 4 455 2 3.0 1.02 0.126 0.112 10242 36114 449 3 446 0 3.0 1.01 0.127 0.112 10243 41161 455 3 452 0 3.0 1.06 0.101 0.112 10244 27999 485 5 478 2 2.6 0.96 0.126 0.112 10245 46165 475 13 458 4 2.6 1.02 0.152 0.113 10246 37579 483 6 475 2 2.7 1.00 0.121 0.113 10247 51212 451 7 442 2 3.2 1.04 0.104 0.113 10248 37810 441 8 433 0 2.9 1.01 0.135 0.113 10249 44255 513 12 499 2 2.9 1.08 0.145 0.113 10250 37614 491 8 482 1 2.9 1.09 0.113 0.113 10251 38478 461 4 455 2 2.7 1.07 0.138 0.113 10252 43140 503 9 492 2 3.0 0.98 0.123 0.113 10253 42734 484 9 474 1 3.1 1.06 0.134 0.113 10254 38203 461 4 456 1 3.0 1.06 0.126 0.113 10255 45812 488 11 476 1 3.1 1.09 0.129 0.113 10256 36835 455 13 439 3 2.9 1.05 0.125 0.113 10257 36434 518 8 509 1 3.0 1.08 0.111 0.113 10258 33470 514 9 503 2 2.6 1.02 0.124 0.113 10259 44493 480 5 474 1 3.0 0.97 0.094 0.113 10260 40997 460 7 452 1 3.2 0.96 0.121 0.113 10261 41852 501 6 493 2 2.9 0.99 0.107 0.113 10262 55125 466 5 461 0 3.3 1.02 0.107 0.113 10263 44997 511 5 505 1 3.2 0.99 0.109 0.113 10264 54362 516 5 510 1 3.3 1.00 0.084 0.113 10265 35844 543 8 535 0 2.9 1.01 0.116 0.113 10266 39244 437 2 434 1 3.0 0.92 0.120 0.113 10267 47976 475 4 470 1 3.5 1.00 0.106 0.113 10268 45482 504 3 500 1 3.0 0.94 0.107 0.113 10269 34837 449 7 441 1 2.7 0.95 0.120 0.113 10270 40899 483 6 477 0 3.0 1.01 0.115 0.113 10271 41174 567 6 559 2 2.9 0.99 0.115 0.113 10272 43466 508 5 502 1 3.0 1.03 0.123 0.113 10273 50354 472 4 468 0 3.2 0.98 0.107 0.113 10274 51830 463 6 457 0 3.3 0.99 0.101 0.113 10275 44286 497 7 490 0 3.1 0.99 0.104 0.113 10276 39314 487 2 484 1 3.1 0.91 0.097 0.113 10277 46749 512 6 505 1 3.1 1.02 0.106 0.113 10278 38065 549 3 546 0 2.9 0.92 0.105 0.113 10279 34417 509 2 507 0 3.0 0.96 0.116 0.113 10280 45225 441 6 434 1 3.3 0.89 0.106 0.113 10281 33200 452 2 450 0 2.7 0.95 0.105 0.113 10282 45909 507 2 502 3 3.1 0.93 0.114 0.113 10283 56653 500 2 498 0 3.5 1.01 0.095 0.113 10284 46879 527 3 524 0 3.4 0.98 0.096 0.113 10285 39437 506 6 500 0 3.1 1.01 0.113 0.113 10286 47456 495 3 492 0 3.4 1.01 0.101 0.113 10287 43471 508 4 503 1 2.9 0.99 0.100 0.112 10288 49130 500 5 494 1 3.2 0.94 0.102 0.112 10289 48741 449 6 441 2 3.4 0.88 0.100 0.112 10290 62779 489 4 485 0 3.7 0.98 0.090 0.112 10291 52805 478 4 473 1 3.6 1.02 0.101 0.112 10292 47978 533 3 527 3 3.4 1.00 0.106 0.112 10293 75811 530 2 528 0 3.7 0.95 0.081 0.112 10294 41987 516 2 512 2 3.1 0.94 0.103 0.112 10295 40258 525 4 521 0 3.0 0.94 0.119 0.112 10296 54235 476 2 473 1 3.3 0.98 0.098 0.112 10297 62673 460 3 457 0 3.5 0.96 0.104 0.112 10298 47713 495 3 491 1 3.3 0.91 0.089 0.112 10299 47871 455 7 445 3 3.5 0.96 0.095 0.112 10300 43481 514 4 509 1 3.1 1.02 0.123 0.112 10301 50205 514 9 504 1 3.4 0.98 0.111 0.112 10302 47063 480 3 477 0 3.2 0.95 0.107 0.112 10303 54553 500 1 498 1 3.5 0.92 0.103 0.112 10304 55517 517 4 513 0 3.5 0.99 0.099 0.112 10305 54026 490 5 483 2 3.5 0.95 0.104 0.112 10306 48012 351 1 350 0 3.3 1.01 0.099 0.112 10307 41779 163 6 157 0 3.1 1.07 0.148 0.112 -------------------------------------------------------------------------------- All batches 46936 145072 1089 143632 351 3.1 0.98 0.112 0.112 Rmerge vs Intensity/SigmaI -------------------------------------------------------------------------------- Int/sigmaI Average Num Num Num I/sig I/sig Rducd Rmerge Rmerge range counts obs rejs mults unavg avg ChiSq shell cumul -------------------------------------------------------------------------------- 18 - >20 335680 14336 616 1311 15.2 44.6 1.21 0.056 0.056 16 - 18 147640 2045 40 190 6.1 17.0 0.82 0.107 0.059 14 - 16 113287 2649 35 255 5.2 15.0 0.90 0.135 0.063 12 - 14 114637 3247 46 313 4.6 12.9 0.92 0.135 0.068 10 - 12 58544 4303 40 417 3.7 10.9 0.96 0.192 0.073 8 - 10 41277 6728 43 665 3.3 8.9 1.16 0.231 0.080 6 - 8 20319 14072 72 1305 2.8 6.9 1.49 0.307 0.090 4 - 6 10589 22932 70 2162 2.2 4.9 1.50 0.403 0.102 2 - 4 3116 35423 84 3401 1.3 2.9 0.87 0.541 0.109 < 0 - 2 793 39337 43 5631 0.6 1.3 0.36 0.660 0.112 -------------------------------------------------------------------------------- < 0 - >20 46936 145072 1089 15650 3.1 8.3 0.95 0.112 0.112 Completeness vs Resolution -------------------------------------------------------------------------------- Resolution Calc Num Num Num Num Num Avg %Comp %Comp range unique obs rejs mults single unique mult shell cumul -------------------------------------------------------------------------------- 38.75 - 3.31 1939 20067 714 1924 11 1935 10.00 99.8 99.8 3.31 - 2.62 1822 17903 115 1809 8 1817 9.79 99.7 99.8 2.62 - 2.29 1800 18709 165 1795 4 1799 10.31 99.9 99.8 2.29 - 2.08 1775 19152 66 1772 3 1775 10.75 100.0 99.9 2.08 - 1.93 1763 19388 16 1760 3 1763 10.99 100.0 99.9 1.93 - 1.82 1767 19543 1 1765 2 1767 11.06 100.0 99.9 1.82 - 1.73 1749 16029 11 1722 19 1741 9.20 99.5 99.9 1.73 - 1.65 1764 8632 1 1487 37 1524 5.66 86.4 98.2 1.65 - 1.59 1731 4302 0 1156 78 1234 3.49 71.3 95.3 1.59 - 1.53 1757 1347 0 460 186 646 2.09 36.8 89.6 -------------------------------------------------------------------------------- 38.75 - 1.53 17867 145072 1089 15650 351 16001 9.00 89.6 89.6 Redundancy vs Resolution -------------------------------------------------------------------------------- Resolution Calc Percent of reflections measured N times, N = %Comp %Comp range unique 0 1 2 3 4 5-8 9-12 >12 shell cumul -------------------------------------------------------------------------------- 38.75 - 3.31 1939 0.2 0.6 1.9 2.9 7.1 25.8 29.3 32.1 99.8 99.8 3.31 - 2.62 1822 0.3 0.4 1.2 2.0 6.3 22.2 47.4 20.2 99.7 99.8 2.62 - 2.29 1800 0.1 0.2 0.9 1.8 4.7 19.9 47.7 24.6 99.9 99.8 2.29 - 2.08 1775 0.0 0.2 1.6 1.2 3.7 17.5 43.0 32.9 100.0 99.9 2.08 - 1.93 1763 0.0 0.2 1.0 0.6 3.1 16.4 43.8 34.9 100.0 99.9 1.93 - 1.82 1767 0.0 0.1 1.1 0.6 2.0 16.8 45.0 34.4 100.0 99.9 1.82 - 1.73 1749 0.5 1.1 1.4 4.4 3.4 28.8 44.1 16.4 99.5 99.9 1.73 - 1.65 1764 13.6 2.1 5.4 8.2 14.2 46.0 10.5 0.0 86.4 98.2 1.65 - 1.59 1731 28.7 4.5 14.9 16.2 20.2 15.5 0.0 0.0 71.3 95.3 1.59 - 1.53 1757 63.2 10.6 16.1 6.8 3.0 0.3 0.0 0.0 36.8 89.6 -------------------------------------------------------------------------------- 38.75 - 1.53 17867 10.4 2.0 4.5 4.4 6.7 21.0 31.2 19.7 89.6 89.6 -------------------------------------------------------------------------------- Resolution Percent of reflections measured AT LEAST N times, N = range 13 9 5 4 3 2 1 -------------------------------------------------------------------------------- 38.75 - 1.53 19.7 51.0 71.9 78.7 83.1 87.6 89.6 Rmerge vs Resolution -------------------------------------------------------------------------------- Resolution Average Num Num I/sig I/sig Rducd Model Rmerge Rmerge range counts rejs mults unavg avg ChiSq Eadd* shell cumul -------------------------------------------------------------------------------- 38.75 - 3.31 244790 714 1924 11.5 33.0 1.20 0.08 0.062 0.062 3.31 - 2.62 73052 115 1809 3.8 10.6 1.27 0.14 0.155 0.082 2.62 - 2.29 22074 165 1795 2.5 6.1 1.54 0.18 0.302 0.096 2.29 - 2.08 9599 66 1772 2.0 4.6 1.39 0.19 0.419 0.105 2.08 - 1.93 3737 16 1760 1.4 3.5 0.86 0.17 0.463 0.109 1.93 - 1.82 1563 1 1765 1.0 2.5 0.45 0.13 0.476 0.110 1.82 - 1.73 953 11 1722 0.8 2.1 0.32 0.05 0.480 0.111 1.73 - 1.65 766 1 1487 0.7 1.5 0.27 0.04 0.486 0.111 1.65 - 1.59 666 0 1156 0.7 1.1 0.23 0.04 0.469 0.112 1.59 - 1.53 656 0 460 0.7 0.9 0.25 0.05 0.443 0.112 -------------------------------------------------------------------------------- 38.75 - 1.53 46936 1089 15650 3.1 8.3 0.95 0.10 0.112 0.112 I/sig unavg is the mean I/sig for the unaveraged reflections in the input file. I/sig avg is the mean I/sig for the unique reflections in the output file. * When EMul == 8.97 Summary of data collection statistics ------------------------------------------------------------- Spacegroup P43212 Unit cell dimensions 77.50 77.50 38.04 90.00 90.00 90.00 Mosaicity 2.29 Resolution range 38.75 - 1.53 (1.59 - 1.53) Total number of reflections 143983 Number of unique reflections 16001 Average redundancy 9.00 (2.09) % completeness 89.6 (36.8) Rmerge 0.112 (0.443) Reduced ChiSquared 0.95 (0.25) Output 8.3 (0.9) ------------------------------------------------------------- Note: Values in () are for the last resolution shell. 145072 reflections in data set 0 reflections rejected (|ChiSq| > 50.00) 1089 reflections total rejected ( 0.75% |Deviation|/sigma > 10.05) 16492 reflections excluded from scaling/absorption (I/sig <= 3.00) Writing ScalAveraged.ref ... Number of reflections written in 'ScalAveraged.ref': 16001 ... done writing. Number of reflections written in 'dtscaleaverage_rejects.ref': 1089 dtscaleaverage: Done. INFO - The suggested next step is to use jdtplot to plot the results, then perhaps reject outlier or problem batches in a subsequent run of dtscaleaverage. If successful, the next steps are to use the ScalAveraged.ref file with subsequent crystallographic programs. REFERENCE - Pflugrath, JW (1999) Acta Cryst. D55, 1718-1725. Although that is the official publication, Thad Niemeyer of Rigaku/MSC has re-written the bulk of the crystal- lographic code in d*TREK. Robert Bolotovsky of Rigaku has made numerous contributions as well. The reqab absorption correction algorithm is written by Robert Jacobson of Iowa State University. The habscor absorption correction algorithm is written by Tsuneyuki Higashi of Rigaku. We also want to acknowledge the works of many others.