############################################################### ############################################################### ############################################################### ### CCP4 7.0.077: AIMLESS version 0.7.4 : 13/12/18## ############################################################### User: unknown Run date: 17/ 3/2020 Run time: 18:23:43 Please reference: Collaborative Computational Project, Number 4. 2011. "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242. as well as any specific reference in the program write-up. ==== Command line arguments ==== HKLIN _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.mtz HKLOUTUNMERGED _HV7xxRWt9PT3HDO-SWS-masked-merged-mrf.mtz HKLOUT _HV7xxRWt9PT3HDO-SWS-masked-merged.mtz ==== Input command lines ==== ONLY BINS 10 INTE 10 REST _HV7xxRWt9PT3HDO-SWS-masked-scaled.scales SCAL ABSO 6 ANOM OUTP UNME ==== End of input ==== OS type: linux Release Date: 13th December 2018 ****************************************************** * * * AIMLESS * * 0.7.4 * * * * Scaling & analysis of unmerged intensities * * Phil Evans MRC LMB, Cambridge * * * ****************************************************** --------------------------------------------------------------- Reading data from HKLIN filename: _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.mtz Reflection list generated from file: _HV7xxRWt9PT3HDO-SWS-xdsmtz-mrf.mtz Title: From XDS file _HV7xxRWt9PT3HDO.HKL, XDS run on 20-May-2016 from images Space group from HKLIN file : P 2 2 2 Cell: 116.65 121.28 129.50 90.00 90.00 90.00 Resolution range in file: 57.12 3.86 Time for reading HKLIN: cpu time: 0.11 secs, elapsed time: 0.0 secs Resolution range accepted: 57.12 3.86 Number of reflections = 16432 Number of observations = 77766 Number of parts = 77766 Number of batches = 992 Number of datasets = 1 * Dataset information * Project: XDSproject Crystal: XDScrystal Dataset: XDSdataset Unit cell: 116.65 121.28 129.50 90.00 90.00 90.00 Wavelength: 0.96600 Runs: 1 Run number: 1 consists of batches 2 - 993 Resolution range for run: 57.12 3.86 Phi range: 105.15 to 253.95 Time range: 105.15 to 253.95 Closest reciprocal axis to spindle: a* (angle 20.8 degrees) Average unit cell: 116.65 121.28 129.50 90.00 90.00 90.00 Summation-integration (or sole) intensities will be used Outlier rejection parameters: In scaling: Reflections measured 3 or more times: 6 maximum deviation from weighted mean of all other observations Reflections measured twice: 6 maximum deviation from weighted mean Policy for deviant reflections measured twice: KEEP Reflections judged implausibly large will be rejected Maximum and minimum normalised F (ie E) for acentric reflection 10.00, -5.00 Maximum and minimum normalised F (ie E) for centric reflection 13.94, -6.97 In merging: Reflections measured 3 or more times: 6 maximum deviation from weighted mean of all other observations Reflections measured twice: 6 maximum deviation from weighted mean Policy for deviant reflections measured twice: KEEP Reflections judged implausibly large will be rejected Maximum and minimum normalised F (ie E) for acentric reflection 10.00, -5.00 Maximum and minimum normalised F (ie E) for centric reflection 13.94, -6.97 Parallisation of refinement: Refinement stages will use a single processor >>>> Layout of scale factors: <<<< Run 1 Smooth scaling: 32 scales at intervals of 4.96 over range 105.15 to 253.95 in 30 parts Smooth B-factors: 9 scales at intervals of 21.26 over range 105.15 to 253.95 in 7 parts Secondary beam correction in crystal frame, lmax = 6, 5, pole = automatic Secondary beam parameters will be TIED to zero, ie restrained to a sphere, with a standard deviation of 0.005, number of ties 48 Parameter variances (DIAGONAL) will be used for sigma(I) estimates Scale parameters: Run 1 Primary scales and number of observations Scales: 0.900 1.000 0.971 0.971 0.969 0.978 0.980 0.973 0.992 0.980 Sd: 0.014 0.006 0.005 0.005 0.004 0.004 0.004 0.004 0.004 0.004 Nobs: 763 1683 2579 2766 2850 3028 3167 3215 3245 3282 Scales: 0.990 0.983 0.997 0.970 1.000 0.958 0.964 0.958 0.959 0.956 Sd: 0.004 0.004 0.004 0.003 0.004 0.003 0.004 0.004 0.004 0.004 Nobs: 3329 3312 3303 3235 3103 2918 2781 2656 2516 2383 Scales: 0.952 0.955 0.945 0.960 0.936 0.950 0.943 0.946 0.942 0.943 Sd: 0.004 0.004 0.004 0.005 0.005 0.005 0.005 0.006 0.006 0.006 Nobs: 2318 2285 2252 2247 2183 2129 2089 2031 2060 2012 Scales: 0.949 0.930 Sd: 0.007 0.016 Nobs: 1375 672 Relative B-factors and number of observations B-factors: 1.401 -1.401 -1.277 -0.214 -3.324 -1.361 -1.676 -0.584 -2.413 Sd: 1.003 0.285 0.217 0.229 0.229 0.261 0.299 0.447 1.136 Nobs: 3810 8382 13126 13415 12186 10567 9364 6021 2896 Secondary scales Scale set 1 Coefficient(Sd): -0.0035(21) -0.0003(22) 0.0018(21) -0.0020(22) -0.0024(21) -0.0025(20) Coefficient(Sd): -0.0015(22) 0.0040(20) -0.0005(21) 0.0006(21) 0.0004(20) -0.0052(21) Coefficient(Sd): -0.0003(20) -0.0014(21) 0.0031(19) -0.0043(21) -0.0010(20) 0.0042(20) Coefficient(Sd): -0.0022(21) 0.0022(20) -0.0016(20) 0.0001(19) -0.0008(21) 0.0016(18) Coefficient(Sd): -0.0016(20) -0.0007(20) -0.0013(19) -0.0044(19) 0.0055(19) -0.0004(20) Coefficient(Sd): 0.0010(18) 0.0047(19) 0.0005(17) -0.0019(21) 0.0020(17) -0.0061(19) Coefficient(Sd): -0.0025(19) 0.0045(18) -0.0044(18) 0.0004(17) 0.0034(17) 0.0015(16) Coefficient(Sd): -0.0025(18) -0.0003(16) 0.0069(17) 0.0016(12) -0.0018(20) 0.0021(13) Secondary scale corrections, in crystal frame (ABSORPTION), pole automatic Calculated for polar angles of theta (colatitude from 0 at N pole, 180 at S pole) and phi (longitude) Printed only for angular ranges containing data Range of secondary corrections: 0.957 - 1.044 Secondary scale number 1 Theta 0 10 20 30 40 50 60 70 80 90 100 110 120 130 140 150 160 170 Phi 0 - - - - 0.99 1.00 - - - - - - - - - - - - 10 - - - - - - - - - - - - - - - - - - 20 - - - - - - - - - - - - - - - - - - 30 - - - - - - - - - - - - - - - - - - 40 - - - - - - - - - - - - - - - - - - 50 - - - - - - - - - - - - - - - - - - 60 - - - - - - - - - - - - - - - - - - 70 - - - - - - - - - - - - - - - - - - 80 - - - - - - - - - - - - - - - - - - 90 - - - - - - - - - - - - - - - - - - 100 - - - - - - - - - - - - - - - - - - 110 - - - - - - - - - - - - - - - - - - 120 - - - - - - - - - - - - - - - - - - 130 - - - - - - - - - - - - - - - - - - 140 - - - - - - - - - - - - - - - - - - 150 - - - - - - - - - - - - - - - - - - 160 - - - - - - - - - - 1.00 - - - - - - - 170 - - - - - - - 1.01 1.01 1.01 1.00 0.99 - - - - - - 180 - - - - 1.01 1.01 1.02 1.02 1.02 1.02 1.01 1.00 - - - - - - 190 - - - 0.99 1.00 1.01 1.02 1.02 1.02 1.01 1.01 1.00 - - - - - - 200 - - 0.97 0.98 0.99 1.00 1.01 1.01 1.01 - - - - - - - - - 210 - 0.96 0.96 0.97 0.98 0.99 1.00 - - - - - - - - - - - 220 - 0.96 0.96 0.96 0.97 0.99 - - - - - - - - - - - - 230 - 0.96 0.96 0.96 0.98 - - - - - - - - - - - - - 240 - 0.96 0.96 0.97 - - - - - - - - - - - - - - 250 0.96 0.96 0.96 0.97 - - - - - - - - - - - - - - 260 0.96 0.96 0.97 0.98 - - - - - - - - - - - - - - 270 0.96 0.96 0.97 0.99 - - - - - - - - - - - - - - 280 0.96 0.96 0.98 1.00 - - - - - - - - - - - - - - 290 0.96 0.96 0.98 1.01 - - - - - - - - - - - - - - 300 - 0.96 0.98 1.01 - - - - - - - - - - - - - - 310 - 0.96 0.98 1.01 1.02 - - - - - - - - - - - - - 320 - 0.96 0.98 1.00 1.01 - - - - - - - - - - - - - 330 - 0.97 0.98 1.00 1.00 0.99 - - - - - - - - - - - - 340 - 0.97 0.98 0.99 0.99 0.98 0.98 - - - - - - - - - - - 350 - - 0.98 0.99 0.99 0.99 0.99 - - - - - - - - - - - $TABLE: Histogram of secondary corrections: $GRAPHS:Histogram of secondary corrections:N:2,3: $$ N SecScale Number $$ $$ 11 0.96 19501 12 0.98 19420 13 1.00 31000 14 1.02 7390 $$ ========= Checking for scaling overlaps ========= The average fractional overlap = Noverlapped/Ntotal, where Noverlapped is the number of observations with equivalent observations in a different rotation range, and Ntotal is the total number of observations Average fractional overlap between rotation ranges for run 1 0.98 0.98 0.98 0.99 0.99 0.99 0.99 0.99 0.99 0.99 0.99 1.00 1.00 1.00 1.00 1.00 1.00 0.99 0.99 0.99 0.99 0.98 0.98 0.99 0.99 0.99 0.98 0.94 0.98 0.97 Overall fractional overlap between rotation ranges 0.99, minimum 0.94 Time for initial scaling: cpu time: 0.04 secs, elapsed time: 0.0 secs SD correction parameters restored from SCALES file Fulls Run SdFac SdB SdAdd ISa 1 OnlyFulls 0.93 0.24 -0.0157 0.0 Normal probability analysis of anomalous differences ==================================================== All data Data within expected delta 0.90 Slope Intercept Number Slope Intercept Number 0.98 0.06 13443 0.98 0.06 8495 Outlier rejection limits for I+ v I- have been adjusted by a factor 3.70 * 0.98 Reflections measured 3 or more times: 32.8 maximum deviation from weighted mean of all other observations Reflections measured twice: 32.8 maximum deviation from weighted mean Policy for deviant reflections measured twice: KEEP The anomalous signal appears to be weak so anomalous flag was left OFF Outlier analysis ================ Test for Emax Number of rejected outliers within I+ || I- sets: 0, between I+ & I- 0, on |E|max 0 ******************** * Final statistics * ******************** Numbers of observations marked in the FLAG column By default all flagged observations are rejected Observations may be counted in more than one category Flagged Accepted Maximum MaxAccepted BGratio too large 0 0 0.000 0.000 PKratio too large 0 0 0.000 0.000 Negative < 5sigma 0 0 Gradient too large 0 0 0.000 0.000 Profile-fitted overloads 0 0 Spots on edge 0 0 XDS misfits (outliers) 455 0 ******************************************************************* * Merging statistics for dataset XDSproject/XDScrystal/XDSdataset * ******************************************************************* Analysis by Batch is in groups of batches, group width 1.00 degrees, 7 batches/group Time for determination of anisotropic axes: cpu time: 0.29 secs, elapsed time: 0.0 secs Multiplicity 4.7 is above threshold 1.5 so deviant reflections measured twice are REJECTED in SD and Chi^2 analysis Accepted data: Number of unique reflections 16405 Number of observations 77311 Number of rejected outliers 0 Number of observations rejected on Emax limit 0 Scale factors analysed by Batch for each dataset ================================================ Note that 0k below is calculated for the centre of each rotation range, at theta = 0 (for the B-factor) Mn(k) is average applied scale, including any input scale 0k is the scale calculated excluding any input scale Analysis by Batch is in groups of batches, group width 1.00 degrees, 7 batches/group Bdecay comes from a straight line fit to the B-factors within each run For run number 1, slope of B (A^2/degree) -0.000 $TABLE: === Scales v rotation range, XDSdataset: $GRAPHS:Mn(k) & 0k (theta=0) v. batch:N:1,5,6: :Relative Bfactor & Decay v. batch:A:1,8,9: $$ N Run Phi Batch Mn(k) 0k Number Bfactor Bdecay $$ $$ 4 1 105.68 5 0.9689 0.9581 416 -0.0823 -1.1531 11 1 106.73 12 0.9863 0.9763 554 -0.2240 -1.1563 18 1 107.77 19 0.9996 0.9865 537 -0.3616 -1.1596 25 1 108.82 26 1.0037 0.9888 529 -0.4926 -1.1629 32 1 109.88 33 1.0025 0.9855 516 -0.6148 -1.1662 39 1 110.93 40 0.9994 0.9803 551 -0.7269 -1.1694 46 1 111.98 47 0.9954 0.9756 522 -0.8278 -1.1727 53 1 113.02 54 0.9955 0.9729 568 -0.9172 -1.1760 60 1 114.07 61 0.9944 0.9717 541 -0.9953 -1.1792 67 1 115.12 68 0.9946 0.9711 537 -1.0624 -1.1825 74 1 116.18 75 0.9962 0.9712 552 -1.1194 -1.1858 81 1 117.23 82 0.9965 0.9712 543 -1.1669 -1.1891 88 1 118.27 89 0.9967 0.9710 526 -1.2059 -1.1923 95 1 119.32 96 0.9972 0.9706 529 -1.2374 -1.1956 102 1 120.38 103 0.9967 0.9702 557 -1.2622 -1.1989 109 1 121.43 110 0.9968 0.9700 562 -1.2812 -1.2022 116 1 122.48 117 0.9970 0.9702 526 -1.2953 -1.2054 123 1 123.52 124 0.9979 0.9711 567 -1.3051 -1.2087 130 1 124.57 131 1.0000 0.9727 515 -1.3114 -1.2120 137 1 125.62 138 1.0011 0.9747 558 -1.3149 -1.2152 144 1 126.68 145 1.0028 0.9763 555 -1.3272 -1.2185 151 1 127.73 152 1.0039 0.9774 538 -1.3176 -1.2218 158 1 128.77 159 1.0039 0.9782 566 -1.3073 -1.2251 165 1 129.82 166 1.0039 0.9787 528 -1.2962 -1.2283 172 1 130.88 173 1.0040 0.9791 521 -1.2840 -1.2316 179 1 131.93 180 1.0034 0.9791 565 -1.2707 -1.2349 186 1 132.97 187 1.0022 0.9787 568 -1.2561 -1.2382 193 1 134.02 194 1.0010 0.9777 538 -1.2397 -1.2414 200 1 135.07 201 0.9986 0.9765 542 -1.2213 -1.2447 207 1 136.12 208 0.9970 0.9756 545 -1.2006 -1.2480 214 1 137.18 215 0.9959 0.9757 579 -1.1770 -1.2512 221 1 138.22 222 0.9970 0.9773 560 -1.1503 -1.2545 228 1 139.27 229 0.9990 0.9805 553 -1.1200 -1.2578 235 1 140.32 236 1.0019 0.9845 546 -1.0860 -1.2611 242 1 141.38 243 1.0040 0.9877 553 -1.0479 -1.2643 249 1 142.43 250 1.0040 0.9892 524 -1.0059 -1.2676 256 1 143.47 257 1.0026 0.9887 558 -0.9602 -1.2709 263 1 144.52 264 0.9993 0.9868 544 -0.9110 -1.2741 270 1 145.57 271 0.9953 0.9844 559 -0.8591 -1.2774 277 1 146.62 278 0.9924 0.9826 553 -0.8054 -1.2807 284 1 147.68 285 0.9905 0.9822 538 -0.7669 -1.2840 291 1 148.72 292 0.9904 0.9831 539 -0.7215 -1.2872 298 1 149.77 299 0.9911 0.9849 547 -0.6797 -1.2905 305 1 150.82 306 0.9917 0.9867 547 -0.6430 -1.2938 312 1 151.88 313 0.9924 0.9879 562 -0.6130 -1.2971 319 1 152.93 320 0.9915 0.9880 541 -0.5910 -1.3003 326 1 153.97 327 0.9906 0.9871 529 -0.5782 -1.3036 333 1 155.02 334 0.9888 0.9859 561 -0.5757 -1.3069 340 1 156.07 341 0.9882 0.9848 585 -0.5846 -1.3101 347 1 157.12 348 0.9881 0.9847 553 -0.6058 -1.3134 354 1 158.18 355 0.9899 0.9859 525 -0.6400 -1.3167 361 1 159.22 362 0.9931 0.9884 542 -0.6880 -1.3200 368 1 160.27 369 0.9972 0.9912 591 -0.7504 -1.3232 375 1 161.32 376 1.0009 0.9930 533 -0.8276 -1.3265 382 1 162.38 383 1.0017 0.9926 551 -0.9196 -1.3298 389 1 163.43 390 1.0011 0.9897 561 -1.0262 -1.3331 396 1 164.47 397 0.9988 0.9846 532 -1.1466 -1.3363 403 1 165.52 404 0.9969 0.9794 564 -1.2793 -1.3396 410 1 166.57 411 0.9961 0.9762 556 -1.4223 -1.3429 417 1 167.62 418 0.9999 0.9763 557 -1.5729 -1.3461 424 1 168.68 425 1.0072 0.9797 571 -1.7282 -1.3494 431 1 169.72 432 1.0147 0.9851 546 -1.8832 -1.3527 438 1 170.77 439 1.0245 0.9903 526 -2.0333 -1.3560 445 1 171.82 446 1.0301 0.9925 553 -2.1762 -1.3592 452 1 172.88 453 1.0301 0.9904 543 -2.3090 -1.3625 459 1 173.93 460 1.0278 0.9840 558 -2.4291 -1.3658 466 1 174.97 467 1.0211 0.9753 581 -2.5346 -1.3691 473 1 176.02 474 1.0170 0.9677 557 -2.6242 -1.3723 480 1 177.07 481 1.0141 0.9630 553 -2.6969 -1.3756 487 1 178.12 488 1.0139 0.9612 536 -2.7526 -1.3789 494 1 179.18 495 1.0148 0.9611 543 -2.7910 -1.3821 501 1 180.22 502 1.0171 0.9617 532 -2.8124 -1.3854 508 1 181.27 509 1.0179 0.9625 563 -2.8173 -1.3887 515 1 182.32 516 1.0207 0.9626 550 -2.8061 -1.3920 522 1 183.38 523 1.0191 0.9621 543 -2.7795 -1.3952 529 1 184.43 530 1.0209 0.9612 534 -2.7386 -1.3985 536 1 185.47 537 1.0186 0.9601 544 -2.6843 -1.4018 543 1 186.52 544 1.0190 0.9592 562 -2.6183 -1.4050 550 1 187.57 551 1.0172 0.9588 526 -2.5422 -1.4083 557 1 188.62 558 1.0151 0.9586 580 -2.4582 -1.4116 564 1 189.68 565 1.0156 0.9585 558 -2.3686 -1.4149 571 1 190.72 572 1.0139 0.9585 534 -2.2847 -1.4181 578 1 191.77 579 1.0140 0.9583 506 -2.1862 -1.4214 585 1 192.82 586 1.0116 0.9581 535 -2.0908 -1.4247 592 1 193.88 593 1.0118 0.9576 543 -2.0004 -1.4280 599 1 194.93 600 1.0103 0.9570 548 -1.9164 -1.4312 606 1 195.97 607 1.0083 0.9565 536 -1.8399 -1.4345 613 1 197.02 614 1.0078 0.9559 589 -1.7716 -1.4378 620 1 198.07 621 1.0066 0.9553 541 -1.7119 -1.4410 627 1 199.12 628 1.0053 0.9545 537 -1.6607 -1.4443 634 1 200.18 635 1.0049 0.9537 560 -1.6177 -1.4476 641 1 201.22 642 1.0044 0.9532 551 -1.5827 -1.4509 648 1 202.27 649 1.0035 0.9531 534 -1.5550 -1.4541 655 1 203.32 656 1.0044 0.9533 553 -1.5341 -1.4574 662 1 204.38 663 1.0054 0.9538 503 -1.5194 -1.4607 669 1 205.43 670 1.0062 0.9542 579 -1.5102 -1.4640 676 1 206.47 677 1.0060 0.9541 538 -1.5060 -1.4672 683 1 207.52 684 1.0058 0.9533 533 -1.5061 -1.4705 690 1 208.57 691 1.0044 0.9518 554 -1.5099 -1.4738 697 1 209.62 698 1.0033 0.9498 549 -1.5167 -1.4770 704 1 210.68 705 1.0018 0.9483 544 -1.5259 -1.4803 711 1 211.72 712 1.0019 0.9480 587 -1.5144 -1.4836 718 1 212.77 719 1.0035 0.9491 530 -1.5271 -1.4869 725 1 213.82 726 1.0066 0.9516 527 -1.5385 -1.4901 732 1 214.88 733 1.0109 0.9544 536 -1.5480 -1.4934 739 1 215.93 740 1.0125 0.9563 561 -1.5553 -1.4967 746 1 216.97 747 1.0132 0.9561 564 -1.5598 -1.5000 753 1 218.02 754 1.0102 0.9535 554 -1.5613 -1.5032 760 1 219.07 761 1.0066 0.9489 508 -1.5592 -1.5065 767 1 220.12 768 1.0006 0.9441 542 -1.5532 -1.5098 774 1 221.18 775 0.9980 0.9408 570 -1.5431 -1.5130 781 1 222.22 782 0.9970 0.9399 554 -1.5286 -1.5163 788 1 223.27 789 0.9982 0.9409 560 -1.5093 -1.5196 795 1 224.32 796 1.0003 0.9432 537 -1.4851 -1.5229 802 1 225.38 803 1.0025 0.9458 547 -1.4559 -1.5261 809 1 226.43 810 1.0039 0.9473 558 -1.4215 -1.5294 816 1 227.47 817 1.0038 0.9476 536 -1.3822 -1.5327 823 1 228.52 824 1.0033 0.9470 574 -1.3383 -1.5359 830 1 229.57 831 1.0012 0.9458 579 -1.2903 -1.5392 837 1 230.62 838 0.9995 0.9447 512 -1.2390 -1.5425 844 1 231.68 845 0.9979 0.9441 530 -1.1854 -1.5458 851 1 232.72 852 0.9984 0.9441 573 -1.1394 -1.5490 858 1 233.77 859 0.9959 0.9446 489 -1.0889 -1.5523 865 1 234.82 866 0.9986 0.9451 643 -1.0409 -1.5556 872 1 235.88 873 0.9961 0.9455 479 -0.9969 -1.5589 879 1 236.93 880 0.9967 0.9455 543 -0.9581 -1.5621 886 1 237.97 887 0.9956 0.9450 570 -0.9256 -1.5654 893 1 239.02 894 0.9945 0.9442 604 -0.9003 -1.5687 900 1 240.07 901 0.9931 0.9433 547 -0.8830 -1.5719 907 1 241.12 908 0.9926 0.9427 526 -0.8741 -1.5752 914 1 242.18 915 0.9920 0.9424 538 -0.8744 -1.5785 921 1 243.22 922 0.9925 0.9423 513 -0.8840 -1.5818 928 1 244.27 929 0.9926 0.9425 561 -0.9033 -1.5850 935 1 245.32 936 0.9929 0.9427 546 -0.9325 -1.5883 942 1 246.38 943 0.9939 0.9432 552 -0.9716 -1.5916 949 1 247.43 950 0.9958 0.9439 548 -1.0206 -1.5949 956 1 248.47 957 0.9970 0.9451 548 -1.0791 -1.5981 963 1 249.52 964 0.9994 0.9462 522 -1.1465 -1.6014 970 1 250.57 971 0.9998 0.9468 507 -1.2218 -1.6047 977 1 251.62 978 1.0023 0.9462 638 -1.3037 -1.6079 984 1 252.68 985 0.9981 0.9440 505 -1.3905 -1.6112 989 1 253.43 990 0.9966 0.9416 252 -1.4545 -1.6136 $$ N Run Phi Batch Mn(k) 0k Number Bfactor Bdecay Agreement between batches ========================= Rmerge in this table is the difference from Mn(Imean), but in later tables Rmerge is the difference from Mn(I+),Mn(I-) Mean Chi^2 values are calculated for all data, and also excluding observations with large deviations >5sd, including for reflections measured only twice (Chi^2c) SmRmerge and SmMaxRes in table are smoothed over 5 batch groups $TABLE: Analysis against all Batches for all runs, XDSdataset: $GRAPHS:Rmerge v Batch for all runs:N:1,15,6: :Filtered Mean(Chi^2)(<5sd) v Batch:N:1,14: :Mean(Chi^2), Mean(Chi^2)(<5sd) v Batch:N:1,13,14: :Cumulative %completeness & Anom%cmpl v Batch:N:1,10,9: :Maximum resolution limit, I/sigma > 1.0:A:1,16,11: :Imean & RMS Scatter:N:1,3,4: :Imean/RMS scatter:N:1,5: :Number of rejects:N:1,8: :Cumulative multiplicity:N:1,12: $$ N Batch Mn(I) RMSdev I/rms Rmerge Number Nrej Cm%poss AnoCmp MaxRes CMlplc Chi^2 Chi^2c SmRmerge SmMaxRes $$ $$ 4 5 103.2 29.8 3.46 0.083 793 0 2.4 0.0 3.86 0.02 1.18 1.18 0.083 3.86 11 12 83.8 9.2 9.16 0.074 1067 0 5.5 0.1 3.86 0.06 0.99 0.99 0.083 3.86 18 19 80.7 11.3 7.11 0.089 1035 0 8.4 0.2 3.86 0.09 1.12 1.12 0.083 3.86 25 26 72.4 11.9 6.11 0.086 1021 0 11.3 0.4 3.86 0.12 1.03 1.03 0.080 3.86 32 33 80.7 9.5 8.45 0.085 1002 0 13.9 0.6 3.86 0.15 1.08 1.08 0.080 3.86 39 40 91.2 9.2 9.90 0.067 1068 0 16.5 1.0 3.86 0.18 0.93 0.93 0.078 3.86 46 47 99.5 22.2 4.48 0.075 1008 0 18.8 1.5 3.99 0.21 1.01 1.01 0.078 3.86 53 54 79.2 8.7 9.09 0.078 1098 0 21.3 2.0 3.97 0.25 0.90 0.90 0.074 3.86 60 61 75.5 9.9 7.63 0.086 1042 0 23.5 2.5 3.86 0.28 1.03 1.03 0.077 3.86 67 68 103.5 16.1 6.44 0.067 1045 0 25.6 3.3 4.03 0.31 1.00 1.00 0.081 3.86 74 75 77.5 9.4 8.23 0.083 1072 0 27.6 4.0 3.86 0.34 1.07 1.07 0.080 3.86 81 82 71.8 12.2 5.90 0.100 1049 0 29.4 4.9 3.86 0.37 1.11 1.11 0.078 3.86 88 89 87.7 9.3 9.44 0.073 1029 0 31.1 5.8 3.86 0.41 0.92 0.92 0.082 3.86 95 96 88.1 9.3 9.47 0.075 1020 0 32.8 6.7 4.01 0.44 1.02 1.02 0.081 3.86 102 103 86.5 10.5 8.24 0.080 1080 0 34.3 7.8 3.86 0.47 1.11 1.11 0.078 3.86 109 110 89.7 13.1 6.85 0.080 1101 0 35.8 8.9 3.86 0.50 1.17 1.17 0.080 3.86 116 117 79.1 9.7 8.19 0.081 1024 0 37.1 10.0 3.98 0.53 1.04 1.04 0.079 3.86 123 124 83.0 10.0 8.31 0.083 1108 0 38.5 11.3 3.86 0.57 0.98 0.98 0.079 3.86 130 131 97.0 10.1 9.60 0.073 1003 0 39.6 12.6 3.86 0.60 1.08 1.08 0.073 3.86 137 138 85.9 9.6 8.91 0.079 1086 0 40.8 13.9 3.86 0.63 1.00 1.00 0.074 3.86 144 145 125.7 13.3 9.48 0.059 1081 0 42.0 15.1 3.86 0.66 0.96 0.96 0.071 3.86 151 152 72.1 9.0 7.97 0.086 1051 0 43.1 16.3 3.86 0.69 0.95 0.95 0.073 3.86 158 159 93.9 14.4 6.52 0.069 1110 0 44.2 17.6 3.86 0.72 0.98 0.98 0.073 3.86 165 166 83.7 10.1 8.27 0.082 1031 0 45.2 18.9 3.86 0.76 1.07 1.07 0.076 3.86 172 173 83.9 9.4 8.94 0.079 1020 0 46.1 20.1 3.86 0.79 0.95 0.95 0.074 3.86 179 180 129.2 39.0 3.31 0.070 1105 0 47.0 21.3 3.86 0.82 1.12 1.12 0.077 3.86 186 187 84.4 9.3 9.11 0.076 1112 0 48.0 22.6 3.86 0.85 0.94 0.94 0.078 3.86 193 194 88.1 10.8 8.17 0.084 1051 0 48.8 23.8 3.86 0.88 1.11 1.11 0.076 3.86 200 201 78.9 9.4 8.38 0.086 1064 0 49.6 25.0 3.86 0.91 0.98 0.98 0.080 3.86 207 208 88.1 9.2 9.54 0.067 1071 0 50.4 26.1 3.86 0.95 0.79 0.79 0.084 3.86 214 215 71.2 9.8 7.29 0.089 1128 0 51.2 27.3 3.86 0.98 1.03 1.03 0.080 3.86 221 222 74.9 11.4 6.56 0.095 1088 0 52.0 28.4 3.86 1.01 1.00 1.00 0.078 3.86 228 229 93.6 9.3 10.03 0.069 1086 0 52.7 29.4 3.86 1.04 1.01 1.01 0.081 3.86 235 236 90.1 9.6 9.35 0.075 1073 0 53.3 30.3 3.86 1.07 0.99 0.99 0.078 3.86 242 243 76.0 9.5 7.95 0.081 1087 0 53.9 31.4 3.98 1.11 0.93 0.93 0.075 3.86 249 250 90.9 10.5 8.69 0.072 1034 0 54.4 32.2 3.99 1.14 0.98 0.98 0.075 3.86 256 257 69.5 8.3 8.34 0.079 1091 0 54.9 33.2 3.86 1.17 0.92 0.92 0.076 3.86 263 264 81.4 8.8 9.26 0.068 1064 0 55.4 34.0 3.86 1.20 0.80 0.80 0.077 3.86 270 271 67.6 7.8 8.63 0.083 1093 0 55.8 34.9 3.99 1.23 0.92 0.92 0.078 3.86 277 278 88.5 14.2 6.23 0.082 1090 0 56.1 35.7 3.86 1.26 1.04 1.04 0.075 3.86 284 285 80.0 10.2 7.85 0.078 1056 0 56.4 36.3 4.00 1.29 0.99 0.99 0.077 3.86 291 292 90.7 9.7 9.38 0.067 1059 0 56.7 36.8 3.86 1.32 0.90 0.90 0.078 3.86 298 299 71.4 8.2 8.75 0.077 1072 0 56.9 37.3 3.86 1.36 0.91 0.91 0.075 3.86 305 306 66.5 9.9 6.70 0.089 1081 0 57.1 37.7 3.86 1.39 0.93 0.93 0.074 3.86 312 313 94.7 9.9 9.59 0.067 1105 0 57.4 38.2 3.86 1.42 0.92 0.92 0.072 3.86 319 320 80.2 8.0 10.05 0.073 1066 0 57.6 38.7 3.86 1.45 0.88 0.88 0.073 3.86 326 327 94.0 8.2 11.44 0.062 1042 0 57.7 39.2 3.99 1.48 0.89 0.89 0.072 3.86 333 334 66.3 7.4 9.00 0.079 1102 0 57.8 39.8 3.86 1.51 0.79 0.79 0.076 3.86 340 341 70.2 8.4 8.39 0.085 1149 0 57.9 40.5 3.86 1.55 0.96 0.96 0.075 3.86 347 348 76.9 9.5 8.12 0.083 1088 0 58.0 41.1 3.86 1.58 0.99 0.99 0.077 3.86 354 355 84.6 9.3 9.08 0.068 1031 0 58.1 41.6 3.98 1.61 0.91 0.91 0.079 3.86 361 362 83.1 8.2 10.17 0.069 1065 0 58.2 42.1 3.86 1.64 0.87 0.87 0.078 3.86 368 369 61.5 8.5 7.20 0.094 1168 0 58.3 42.7 3.86 1.67 0.89 0.89 0.077 3.98 375 376 82.6 9.9 8.36 0.081 1050 0 58.4 43.0 3.86 1.70 0.98 0.98 0.073 3.97 382 383 72.7 8.1 9.02 0.076 1088 0 58.5 43.3 4.04 1.74 0.84 0.84 0.075 3.98 389 390 115.0 8.4 13.74 0.055 1112 0 58.6 43.6 3.97 1.77 0.97 0.97 0.074 4.00 396 397 72.5 9.0 8.07 0.083 1053 0 58.7 43.9 3.99 1.80 0.99 0.99 0.073 4.00 403 404 82.5 10.1 8.18 0.082 1120 0 58.8 44.1 4.05 1.83 1.10 1.10 0.074 3.98 410 411 80.1 8.9 9.04 0.079 1099 0 58.9 44.4 3.86 1.86 1.01 1.01 0.082 3.98 417 418 79.0 8.5 9.35 0.079 1101 0 59.0 44.6 3.86 1.90 1.01 1.01 0.084 3.99 424 425 78.2 9.4 8.32 0.085 1127 0 59.1 44.9 4.00 1.93 1.00 1.00 0.086 3.97 431 432 69.0 9.6 7.18 0.097 1079 0 59.2 45.1 4.00 1.96 1.06 1.06 0.087 4.03 438 439 73.8 9.9 7.49 0.092 1040 0 59.3 45.4 3.86 1.99 1.01 1.01 0.087 4.04 445 446 78.5 9.6 8.13 0.086 1091 0 59.4 45.6 4.10 2.02 0.98 0.98 0.089 4.05 452 453 80.3 8.7 9.26 0.079 1079 0 59.5 45.9 4.04 2.05 0.97 0.97 0.084 4.04 459 460 66.1 9.0 7.35 0.094 1112 0 59.6 46.1 4.06 2.09 1.05 1.05 0.085 4.05 466 467 87.9 10.0 8.80 0.071 1151 0 59.7 46.4 3.86 2.12 0.88 0.88 0.084 4.03 473 474 66.1 9.8 6.76 0.102 1099 0 59.8 46.7 4.08 2.15 1.10 1.10 0.081 4.03 480 481 81.9 9.0 9.06 0.081 1094 0 59.9 47.0 4.02 2.19 0.97 0.97 0.080 4.01 487 488 95.3 9.0 10.64 0.065 1059 0 60.0 47.3 4.06 2.22 0.91 0.91 0.079 4.05 494 495 76.0 10.0 7.62 0.087 1060 0 60.2 47.7 3.86 2.25 1.04 1.04 0.077 4.04 501 502 94.5 9.7 9.74 0.069 1042 0 60.3 48.0 4.16 2.28 0.96 0.96 0.078 4.05 508 509 71.9 9.3 7.77 0.088 1093 0 60.4 48.4 4.01 2.31 0.93 0.93 0.083 4.05 515 516 83.8 10.8 7.73 0.087 1076 0 60.6 48.7 4.06 2.34 1.06 1.06 0.084 4.06 522 523 71.5 9.1 7.89 0.089 1059 0 60.7 49.1 4.20 2.38 1.01 1.01 0.086 4.04 529 530 73.9 10.1 7.29 0.091 1039 0 60.9 49.5 4.04 2.41 1.07 1.07 0.086 4.05 536 537 91.5 13.7 6.65 0.079 1065 0 61.0 50.0 4.03 2.44 1.06 1.06 0.085 4.06 543 544 76.8 10.9 7.07 0.088 1090 0 61.3 50.4 4.01 2.47 0.99 0.99 0.084 4.07 550 551 78.2 9.3 8.42 0.082 1016 0 61.5 50.8 4.12 2.50 1.00 1.00 0.084 4.07 557 558 74.8 9.3 8.06 0.084 1132 0 61.7 51.3 4.16 2.54 0.97 0.97 0.087 4.07 564 565 75.3 10.2 7.39 0.088 1087 0 61.9 51.7 4.05 2.57 0.94 0.94 0.086 4.07 571 572 73.6 10.0 7.38 0.092 1035 0 62.1 52.1 4.03 2.60 1.04 1.04 0.087 4.06 578 579 84.9 11.0 7.71 0.086 986 0 62.4 52.5 4.11 2.63 1.08 1.08 0.087 4.04 585 586 77.4 9.6 8.08 0.088 1040 0 62.7 52.9 3.86 2.66 1.06 1.06 0.089 4.03 592 593 79.6 10.8 7.39 0.082 1044 0 63.2 53.2 4.04 2.70 1.01 1.01 0.082 4.02 599 600 61.1 9.0 6.82 0.099 1049 0 63.7 53.6 3.98 2.73 0.95 0.95 0.083 4.00 606 607 101.3 10.9 9.26 0.065 1030 0 64.2 53.9 4.01 2.76 0.86 0.86 0.084 4.02 613 614 75.4 12.7 5.95 0.088 1131 0 64.9 54.2 3.96 2.79 0.93 0.93 0.085 4.02 620 621 73.4 10.9 6.74 0.096 1032 0 65.6 54.4 4.15 2.83 1.11 1.11 0.082 4.03 627 628 72.3 8.6 8.44 0.086 1034 0 66.2 54.7 4.02 2.86 0.97 0.97 0.089 4.03 634 635 75.2 9.4 8.02 0.081 1060 0 67.0 55.0 4.11 2.89 0.92 0.92 0.089 4.05 641 642 73.4 17.4 4.23 0.095 1061 0 67.6 55.3 3.97 2.92 1.02 1.02 0.087 4.03 648 649 78.4 10.5 7.49 0.086 1018 0 68.3 55.6 4.13 2.95 1.06 1.06 0.088 4.08 655 656 77.5 9.8 7.89 0.086 1055 0 69.0 56.0 3.86 2.99 1.03 1.03 0.093 4.06 662 663 62.5 8.6 7.27 0.094 957 0 69.7 56.5 4.21 3.02 0.91 0.91 0.092 4.08 669 670 65.9 10.4 6.35 0.104 1097 0 70.5 57.0 4.01 3.05 1.08 1.08 0.091 4.06 676 677 74.4 10.8 6.91 0.091 1006 0 71.1 57.6 4.05 3.08 1.08 1.08 0.093 4.07 683 684 78.7 9.2 8.57 0.083 1009 0 71.9 58.1 4.04 3.11 0.98 0.98 0.091 4.04 690 691 68.6 9.2 7.45 0.095 1045 0 72.5 58.8 4.03 3.15 1.03 1.03 0.089 4.07 697 698 77.0 9.2 8.34 0.085 1024 0 73.3 59.4 4.16 3.18 0.97 0.97 0.089 4.05 704 705 79.9 9.7 8.21 0.090 990 0 74.1 60.2 4.08 3.21 1.09 1.09 0.089 4.06 711 712 79.2 25.0 3.17 0.092 1067 0 75.0 61.0 3.86 3.25 1.09 1.09 0.087 4.06 718 719 72.1 9.9 7.26 0.081 967 0 75.8 61.7 4.07 3.28 0.98 0.98 0.089 4.07 725 726 67.7 9.1 7.41 0.086 953 0 76.5 62.5 4.07 3.31 0.97 0.97 0.091 4.07 732 733 65.9 9.2 7.19 0.096 962 0 77.3 63.2 4.11 3.34 0.94 0.94 0.091 4.08 739 740 64.4 12.1 5.31 0.100 1012 0 78.0 64.1 4.16 3.37 1.07 1.07 0.089 4.07 746 747 70.1 9.1 7.69 0.095 1010 0 78.9 64.9 4.05 3.41 0.99 0.99 0.087 4.08 753 754 106.4 31.8 3.34 0.075 988 0 79.7 65.7 4.03 3.44 0.97 0.97 0.083 4.07 760 761 81.5 10.3 7.92 0.076 911 0 80.4 66.5 4.12 3.47 0.96 0.96 0.084 4.08 767 768 81.1 9.7 8.33 0.075 982 0 81.2 67.3 4.08 3.50 0.95 0.95 0.084 4.09 774 775 62.0 9.4 6.64 0.104 1021 0 82.0 68.2 4.11 3.53 1.11 1.11 0.085 4.08 781 782 68.7 11.5 5.99 0.094 1003 0 82.8 69.1 4.10 3.57 1.07 1.07 0.088 4.07 788 789 78.1 9.0 8.70 0.079 1010 0 83.6 70.0 3.98 3.60 0.92 0.92 0.091 4.06 795 796 66.5 9.3 7.17 0.094 977 0 84.3 70.9 4.04 3.63 0.99 0.99 0.088 4.04 802 803 74.2 9.2 8.05 0.085 1011 0 85.0 71.9 4.05 3.66 0.97 0.97 0.087 4.03 809 810 74.0 11.0 6.70 0.089 1034 0 85.7 72.8 4.03 3.69 0.93 0.93 0.090 4.07 816 817 66.0 8.7 7.58 0.092 1001 0 86.4 73.7 4.16 3.73 0.94 0.94 0.093 4.06 823 824 63.2 8.6 7.39 0.093 1065 0 87.1 74.8 4.11 3.76 0.96 0.96 0.095 4.05 830 831 58.6 8.9 6.62 0.109 1084 0 87.7 75.8 3.86 3.79 1.07 1.07 0.097 4.06 837 838 67.2 8.9 7.54 0.095 956 0 88.3 76.7 4.00 3.82 1.02 1.02 0.091 4.07 844 845 67.3 9.4 7.17 0.098 992 0 88.7 77.7 4.21 3.85 1.05 1.05 0.088 4.05 851 852 97.1 19.5 4.97 0.073 1046 0 89.3 78.7 4.11 3.88 1.04 1.04 0.086 4.06 858 859 87.7 11.3 7.73 0.077 930 0 89.5 79.7 4.08 3.91 1.02 1.02 0.079 4.10 865 866 67.7 9.2 7.34 0.092 1165 0 90.1 80.6 3.99 3.95 1.00 1.00 0.079 4.07 872 873 117.3 36.9 3.18 0.066 909 0 90.3 81.3 4.28 3.98 0.90 0.90 0.082 4.07 879 880 73.2 12.3 5.98 0.093 1001 0 90.6 81.9 4.03 4.01 0.98 0.98 0.083 4.07 886 887 77.0 11.3 6.80 0.087 1051 0 91.0 82.4 4.11 4.04 1.01 1.01 0.070 4.11 893 894 74.5 10.4 7.14 0.085 1110 0 91.3 82.9 4.23 4.07 1.00 1.00 0.075 4.09 900 901 151.3 25.9 5.84 0.046 977 0 91.5 83.1 4.10 4.10 1.00 1.00 0.065 4.08 907 908 70.1 8.7 8.01 0.098 974 0 91.6 83.6 4.10 4.13 0.93 0.93 0.065 4.07 914 915 159.7 27.6 5.79 0.049 1005 0 91.7 84.0 3.99 4.16 1.10 1.10 0.064 4.03 921 922 75.0 9.8 7.65 0.097 977 0 91.8 84.4 4.00 4.19 1.05 1.05 0.071 4.02 928 929 114.0 22.8 5.00 0.072 1067 0 91.9 84.9 3.86 4.22 1.06 1.05 0.071 4.01 935 936 104.5 30.2 3.47 0.072 1042 0 92.0 85.4 4.08 4.25 0.94 0.94 0.083 4.02 942 943 66.2 8.4 7.85 0.093 1060 0 92.1 85.8 4.04 4.28 0.96 0.96 0.080 4.02 949 950 62.9 8.4 7.47 0.098 1035 0 92.2 86.1 4.05 4.31 0.96 0.96 0.085 4.06 956 957 115.0 10.0 11.51 0.076 1068 0 92.2 86.3 3.86 4.34 1.00 1.00 0.092 4.03 963 964 61.6 8.4 7.36 0.101 1005 0 92.3 86.5 4.21 4.37 1.00 1.00 0.094 4.04 970 971 69.4 9.0 7.73 0.098 976 0 92.4 86.6 4.00 4.40 0.91 0.91 0.091 4.01 977 978 56.9 8.0 7.14 0.105 1219 0 92.5 86.8 4.11 4.43 0.95 0.95 0.097 4.00 984 985 73.9 10.0 7.36 0.080 980 0 92.5 86.9 3.86 4.46 0.87 0.87 0.097 4.00 989 990 62.1 9.9 6.27 0.103 483 0 92.5 86.9 3.86 4.48 1.12 1.12 0.097 4.00 $$ N Batch Mn(I) RMSdev I/rms Rmerge Number Nrej Cm%poss AnoCmp MaxRes CMlplc Chi^2 Chi^2c SmRmerge SmMaxRes Correlation coefficients for anomalous differences & Imean between random half-datasets (CC1/2) =============================================================================================== CC(1/2) values (for Imean and anomalous differences) are calculated by splitting the data randomly in half CC(1/2)v for Imean is calculated from variances, see Assmann, Brehm & Diederichs(2016),J.Appl.Cryst.49,1021-1028) The RMS Correlation Ratio (RCR) is calculated from a scatter plot of pairs of DeltaI(anom) from the two subsets (halves) by comparing the RMS value (excluding extremes) projected on the line with slope = 1 ('correlation') with the RMS value perpendicular to this ('error'). This ratio will be > 1 if there is a significant anomalous signal Rsplit = (1/Sqrt(2)) Sum (|I1 - I2|)/0.5*Sum(I1 + I2) where I1,I2 are the half-dataset intensities as for CC(1/2) Note that internal R-factors of any sort are deprecated as metrics for assessment of effective resolution Estimates of maximum resolution for intensities and anomalous differences, based on the point at which CC(1/2) falls below a threshold Curve fitting as suggested by Ed Pozharski to a tanh function of the form (1/2)(1 - tanh(z)) where z = (s - d0)/r, s = 1/d^2, d0 is the value of s at the half-falloff value, and r controls the steepness of falloff Estimate of resolution limit for intensities: Threshold (see ANALYSIS keyword): 0.30 Resolution limit determined from a curve fit to the function (1/2)(1 - tanh((s - d0)/r)) All scores are above the threshold, ie data extends to the maximum resolution of 3.86A Estimate of resolution limit for significant anomalous differences: Threshold (see ANALYSIS keyword): 0.15 Resolution limit determined from a linear fit All scores are below the threshold, ie there is no apparent anomalous signal from CCanom $TABLE: Correlations CC(1/2) within dataset, XDSdataset: $GRAPHS: CC(1/2) v resolution, max resolution 3.86, anom 0.00:0|0.0669831x-0.194929|1:2,4,7,9,11,12: : RMS anomalous correlation ratio :0|0.0669831x0|1.05607:2,6: : Rsplit :0|0.0669831x0|0.801144:2,9: $$ N 1/d^2 Dmid CCanom Nanom RCRanom CC1/2 NCC1/2 CC1/2v Rsplit CCfit CCanomfit $$ $$ 1 0.0033 17.28 -0.195 338 0.821 1.000 607 1.000 0.020 1.000 -0.037 2 0.0100 9.98 -0.065 734 0.938 0.999 1065 0.999 0.022 1.000 -0.033 3 0.0167 7.73 -0.068 935 0.934 0.998 1345 0.998 0.041 1.000 -0.028 4 0.0234 6.53 -0.009 1241 0.991 0.991 1578 0.992 0.090 0.999 -0.024 5 0.0301 5.76 -0.003 1316 0.997 0.985 1773 0.986 0.127 0.998 -0.019 6 0.0368 5.21 0.055 1541 1.056 0.991 1949 0.992 0.124 0.995 -0.015 7 0.0435 4.79 0.030 1573 1.030 0.992 2064 0.993 0.126 0.986 -0.010 8 0.0502 4.46 0.007 1360 1.007 0.979 2108 0.986 0.205 0.961 -0.006 9 0.0569 4.19 -0.053 631 0.948 0.934 1791 0.936 0.368 0.893 -0.001 10 0.0636 3.96 -0.026 314 0.975 0.703 1266 0.729 0.801 0.740 0.003 $$ Overall: -0.051 9983 0.951 1.000 15546 0.961 0.068 CCanom Nanom RCRanom CC1/2 NCC1/2 CC1/2v Rsplit CCfit CCanomfit Analysis of anisotropy of data ============================== Mn(I/sd) and half-dataset correlation coefficients CC(1/2) are analysed by resolution within an maxangle of 20 degrees of principal axes of anisotropy weighted according to angle, w = [cos(angle) - cos(maxangle)]/[1 - cos(maxangle)], Principal axes are along a*, b*, c* Eigenvalues of [B](orth) along principal axes : 42.466 -36.460 -6.006 Difference between maximum and minimum anisotropic B (= 8 pi^2 U) 78.9 Estimated maximum resolution limits, a*: 3.86, b*: 4.62, c*: 4.05 Columns 'CCft' are values from curve-fitting as for overall analysis $TABLE: Anisotropy analysis of CC(1/2) and I/sd, XDSdataset: $GRAPHS: Anisotropic CC(1/2) v resolution:0|0.0669831x-0.00567146|1:2,4,5,6,13,14,15: : Anisotropic Mn(I/sd) v resolution:0|0.0669831x0|45.496:2,7,8,9: : Projected CC(1/2) v resolution:0|0.0669831x0|1:2,10,11,12: $$ N 1/d^2 Dmid CC:a* CC:b* CC:c* I/sd:a* I/sd:b* I/sd:c* CCp1 CCp2 CCp3 CCft:a* CCft:b* CCft:c* $$ $$ 1 0.0033 17.28 1.000 1.000 1.000 45.50 45.50 45.50 1.000 1.000 1.000 1.000 0.997 1.000 2 0.0100 9.98 0.997 1.000 0.999 28.95 37.31 40.39 0.994 0.998 0.998 1.000 0.993 1.000 3 0.0167 7.73 0.998 0.993 0.997 24.88 13.99 22.93 0.987 0.940 0.987 1.000 0.979 1.000 4 0.0234 6.53 0.997 0.890 0.986 19.49 5.38 10.09 0.988 0.801 0.959 1.000 0.944 1.000 5 0.0301 5.76 0.995 0.829 0.968 16.48 2.72 6.90 0.990 0.671 0.965 0.999 0.854 0.998 6 0.0368 5.21 0.998 0.706 0.965 21.88 1.86 6.18 0.994 0.399 0.910 0.999 0.672 0.992 7 0.0435 4.79 0.995 0.422 0.955 20.79 1.46 5.77 0.990 0.262 0.865 0.997 0.418 0.962 8 0.0502 4.46 0.993 0.197 0.856 13.21 1.05 3.71 0.932 0.030 0.773 0.993 0.201 0.842 9 0.0569 4.19 0.985 0.065 0.521 6.99 0.39 1.28 - 0.091 0.471 0.985 0.081 0.528 10 0.0636 3.96 - -0.006 - 3.01 0.20 1.38 - 0.084 - 0.966 0.030 0.191 $$ Overall: 1.000 1.000 1.000 31.76 20.76 25.11 1.000 1.000 1.000 0.0 0.0 0.0 CC:a* CC:b* CC:c* I/sd:a* I/sd:b* I/sd:c* CCp1 CCp2 CCp3 CCft:a* CCft:b* CCft:c* Cumulative CC(1/2) analysed by Batch for each dataset ===================================================== Analysis by Batch is in groups of batches, group width 1.00 degrees, 7 batches/group $TABLE: Cumulative CC(1/2) in resolution ranges vs. Batch: $GRAPHS:Cumulative CC(1/2):N:1,4,5,6,7: $$ N Run Batch 8.64-6.11 6.11-4.99 4.99-4.32 4.32-3.86 $$ $$ 4 1 5 - - - - 11 1 12 1.00 0.99 0.99 - 18 1 19 0.98 0.97 0.98 - 25 1 26 0.98 0.96 0.98 - 32 1 33 0.99 0.99 0.97 0.49 39 1 40 0.98 0.96 0.98 0.49 46 1 47 0.99 0.95 0.97 0.49 53 1 54 0.99 0.96 0.99 0.49 60 1 61 0.99 0.96 0.96 0.95 67 1 68 0.99 0.98 0.97 - 74 1 75 0.99 0.98 0.96 0.97 81 1 82 0.98 0.97 0.98 0.44 88 1 89 0.99 0.98 0.98 0.45 95 1 96 0.99 0.96 0.98 0.94 102 1 103 0.99 0.96 0.97 0.48 109 1 110 0.99 0.97 0.94 0.70 116 1 117 0.99 0.95 0.97 0.75 123 1 124 0.99 0.99 0.97 0.74 130 1 131 0.99 0.96 0.98 0.92 137 1 138 0.99 0.99 0.97 0.86 144 1 145 0.99 0.97 0.99 0.78 151 1 152 0.99 0.98 0.98 0.91 158 1 159 0.99 0.97 0.97 0.85 165 1 166 0.99 0.96 0.98 0.80 172 1 173 0.99 0.98 0.96 0.92 179 1 180 0.99 0.97 0.98 0.88 186 1 187 0.98 0.98 0.98 0.74 193 1 194 0.98 0.97 0.98 0.86 200 1 201 0.99 0.96 0.96 0.81 207 1 208 0.99 0.99 0.98 0.90 214 1 215 0.98 0.97 0.96 0.77 221 1 222 0.99 0.96 0.93 0.88 228 1 229 0.99 0.98 0.97 0.89 235 1 236 0.99 0.98 0.98 0.79 242 1 243 0.99 0.98 0.97 0.60 249 1 250 0.99 0.98 0.97 0.78 256 1 257 0.99 0.98 0.95 0.90 263 1 264 0.99 0.98 0.93 0.78 270 1 271 0.99 0.97 0.96 0.76 277 1 278 0.99 0.98 0.97 0.74 284 1 285 0.99 0.98 0.98 0.79 291 1 292 0.99 0.98 0.96 0.61 298 1 299 0.99 0.98 0.94 0.81 305 1 306 0.99 0.97 0.97 0.61 312 1 313 0.98 0.98 0.95 0.67 319 1 320 0.99 0.98 0.95 0.73 326 1 327 0.99 0.99 0.98 0.72 333 1 334 0.99 0.99 0.96 0.86 340 1 341 1.00 0.98 0.97 0.74 347 1 348 0.99 0.97 0.96 0.78 354 1 355 1.00 0.98 0.97 0.77 361 1 362 1.00 0.99 0.95 0.74 368 1 369 0.99 0.99 0.98 0.76 375 1 376 0.99 0.98 0.98 0.51 382 1 383 0.99 0.98 0.98 0.71 389 1 390 0.99 0.99 0.96 0.63 396 1 397 0.99 0.98 0.98 0.68 403 1 404 0.99 0.99 0.97 0.72 410 1 411 0.99 0.98 0.97 0.76 417 1 418 1.00 0.98 0.97 0.64 424 1 425 0.99 0.99 0.95 0.68 431 1 432 0.99 0.99 0.93 0.71 438 1 439 0.99 0.97 0.97 0.77 445 1 446 0.99 0.99 0.95 0.64 452 1 453 0.99 0.98 0.96 0.76 459 1 460 0.99 0.97 0.97 0.77 466 1 467 0.99 0.99 0.96 0.81 473 1 474 1.00 0.99 0.98 0.82 480 1 481 0.99 0.98 0.96 0.66 487 1 488 0.99 0.99 0.99 0.76 494 1 495 0.99 0.99 0.94 0.78 501 1 502 1.00 0.99 0.98 0.60 508 1 509 1.00 0.99 0.99 0.71 515 1 516 0.99 0.96 0.97 0.76 522 1 523 0.99 0.99 0.97 0.78 529 1 530 1.00 0.99 0.96 0.87 536 1 537 0.99 0.98 0.94 0.69 543 1 544 0.99 0.98 0.95 0.56 550 1 551 0.99 0.98 0.95 0.70 557 1 558 0.99 0.97 0.99 0.62 564 1 565 0.99 0.98 0.98 0.78 571 1 572 0.99 0.99 0.95 0.71 578 1 579 1.00 0.96 0.98 0.71 585 1 586 0.99 0.98 0.94 0.77 592 1 593 0.99 0.97 0.95 0.86 599 1 600 0.98 0.99 0.98 0.93 606 1 607 0.99 0.97 0.97 0.73 613 1 614 0.99 0.98 0.93 0.91 620 1 621 0.99 0.99 0.97 0.79 627 1 628 0.99 0.99 0.95 0.51 634 1 635 1.00 0.98 0.96 0.84 641 1 642 0.99 0.98 0.98 0.87 648 1 649 0.97 0.97 0.97 0.73 655 1 656 0.99 0.99 0.98 0.89 662 1 663 0.99 0.99 0.99 0.43 669 1 670 0.98 0.97 0.97 0.75 676 1 677 0.99 0.98 0.97 0.73 683 1 684 0.99 0.96 0.96 0.77 690 1 691 0.99 0.98 0.98 0.72 697 1 698 0.99 0.98 0.94 0.57 704 1 705 0.99 0.95 0.97 0.85 711 1 712 0.99 0.94 0.98 0.82 718 1 719 0.98 0.97 0.92 0.74 725 1 726 0.99 0.96 0.98 0.62 732 1 733 0.99 0.97 0.95 0.80 739 1 740 0.99 0.94 0.96 0.78 746 1 747 0.97 0.99 0.98 0.83 753 1 754 0.99 0.96 0.97 0.76 760 1 761 0.99 0.98 0.97 0.79 767 1 768 0.99 0.98 0.98 0.57 774 1 775 0.98 0.96 0.95 0.68 781 1 782 0.99 0.99 0.96 0.87 788 1 789 0.99 0.97 0.93 0.77 795 1 796 0.99 0.96 0.99 0.75 802 1 803 0.99 0.96 0.98 0.76 809 1 810 0.98 0.94 0.97 0.75 816 1 817 0.99 0.97 0.95 0.58 823 1 824 0.99 0.98 0.94 0.68 830 1 831 0.98 0.98 0.95 0.80 837 1 838 0.98 0.98 0.96 0.55 844 1 845 0.98 0.97 0.98 0.63 851 1 852 0.98 0.98 0.95 0.47 858 1 859 0.99 0.99 0.97 0.57 865 1 866 0.98 0.97 0.98 0.74 872 1 873 0.99 0.98 0.96 0.30 879 1 880 0.97 0.97 0.87 0.80 886 1 887 0.98 0.97 0.97 0.62 893 1 894 0.98 0.99 0.97 0.59 900 1 901 0.98 0.95 0.85 0.24 907 1 908 0.97 0.95 0.97 0.64 914 1 915 0.98 0.96 0.92 0.60 921 1 922 0.99 0.97 0.96 0.70 928 1 929 1.00 0.99 0.98 0.73 935 1 936 0.99 0.97 0.96 0.54 942 1 943 0.99 0.98 0.97 0.56 949 1 950 0.99 0.99 0.99 0.54 956 1 957 0.99 0.99 0.96 0.60 963 1 964 1.00 0.98 0.94 0.72 970 1 971 0.99 0.95 0.97 0.82 977 1 978 0.99 0.96 0.97 0.58 984 1 985 0.99 0.99 0.98 0.85 989 1 990 1.00 0.96 0.98 0.81 $$ N Run Batch 8.64-6.11 6.11-4.99 4.99-4.32 4.32-3.86 Analysis by 4sinTheta/Lambda^2 bins (all statistics use Mn(I+),Mn(I-)etc) ========================================================================= Rmrg :- conventional Rmerge = Sum(|Ihl - < Ih >|)/Sum(< Ih >) Rcum :- Rmrg up to this range Rfull :- Rmrg for fully-recorded observations only Rmeas :- multiplicity-independent R = Sum(Sqrt(N/(N-1))(|Ihl - < Ih >|))/Sum(< Ih >) Rpim :- Precision-indicating R = Sum(Sqrt(1/(N-1))(|Ihl - < Ih >|))/Sum(< Ih >) Nmeas :- Number of observations used in statistics AvI :- unmerged Ihl averaged in bin < Ihl > RMSdev :- rms scatter of observations from mean < Ih > I/RMS :- < Ihl > / rms scatter = Av_I/RMSdev sd :- average standard deviation derived from experimental SDs, after application of SdFac SdB SdAdd 'correction' terms Mn(I/sd):- average < merged< Ih >/sd(< Ih >) > ~= signal/noise Frcbias :- partial bias = Mean( Mn(If) - Ip )/Mean( Mn(I) ) for mixed sets only (If is a full if present, else the partial with the smallest number of parts) Chi^2 :- mean goodness of fit, all data Chi^2c :- mean goodness of fit, excluding large differences All statistics in this table are relative to the overall mean I+/- (anomalous off) Mean Chi^2 values are calculated for all data, and also excluding observations with large deviations >5sd, including for reflections measured only twice $TABLE: Analysis against resolution, XDSdataset: $GRAPHS:I/sigma, Mean Mn(I)/sd(Mn(I)):0|0.0669831x0|45.496:2,13,14: :Filtered Mean(Chi^2)(<5sd) v Resolution:N:2,17: :Mean(Chi^2), Mean(Chi^2)(<5sd) v Resolution:N:2,16,17: :Rmerge, Rfull, Rmeas, Rpim v Resolution:0|0.0669831x0|0.846731:2,4,5,7,8: :Average I, RMSdeviation and Sd:0|0.0669831x0|664.698:2,10,11,12: :Fractional bias:0|0.0669831x0|1:2,15: $$ N 1/d^2 Dmid Rmrg Rfull Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias Chi^2 Chi^2c $$ $$ 1 0.0033 17.28 0.023 0.023 0.023 0.027 0.013 2849 665 46 22 14.5 45.5 - 0.90 0.90 2 0.0100 9.98 0.029 0.029 0.026 0.032 0.014 5624 303 13 13 22.7 40.6 - 0.91 0.91 3 0.0167 7.73 0.056 0.056 0.031 0.062 0.027 7009 101 8 8 12.7 22.2 - 0.93 0.93 4 0.0234 6.53 0.130 0.130 0.038 0.143 0.059 8907 39 7 7 6.0 11.7 - 0.96 0.96 5 0.0301 5.76 0.168 0.168 0.046 0.186 0.080 9289 32 7 8 4.6 8.9 - 0.97 0.97 6 0.0368 5.21 0.181 0.181 0.056 0.201 0.084 10772 35 8 8 4.4 8.7 - 1.02 1.02 7 0.0435 4.79 0.196 0.196 0.066 0.217 0.091 11397 37 9 10 4.0 8.3 - 1.06 1.06 8 0.0502 4.46 0.275 0.275 0.076 0.309 0.138 10225 28 10 10 2.9 5.5 - 1.05 1.05 9 0.0569 4.19 0.378 0.378 0.082 0.446 0.230 6427 19 9 11 2.1 2.9 - 0.98 0.98 10 0.0636 3.96 0.695 0.695 0.086 0.847 0.471 3953 11 9 11 1.1 1.4 - 0.98 0.98 $$ Overall: 0.086 0.086 0.086 0.097 0.043 76452 81 12 10 6.5 11.7 0.000 0.99 0.99 N 1/d^2 Dmid Rmrg Rfull Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias Chi^2 Chi^2c By 4sinTheta/Lambda^2 bins (statistics with and without anomalous) ================================================================== Statistics labelled 'Ov' are relative to the overall mean I+/-, ignoring anomalous Other statistics are with either I+ or I- sets, for acentrics, ie with anomalous $TABLE: Analysis against resolution, with & without anomalous (Ov), XDSdataset: $GRAPHS:Rmerge, Rmeas, Rpim v Resolution:0|0.0669831x0|0.846731:2,4,5,8,9,10,11: $$ N 1/d^2 Dmid Rmrg RmrgOv Rcum RcumOv Rmeas RmeasOv Rpim RpimOv Nmeas $$ $$ 1 0.0033 17.28 0.022 0.023 0.022 0.023 0.027 0.027 0.016 0.013 2849 2 0.0100 9.98 0.026 0.029 0.024 0.026 0.032 0.032 0.018 0.014 5624 3 0.0167 7.73 0.051 0.056 0.029 0.031 0.063 0.062 0.036 0.027 7009 4 0.0234 6.53 0.118 0.130 0.035 0.038 0.144 0.143 0.081 0.059 8907 5 0.0301 5.76 0.150 0.168 0.042 0.046 0.185 0.186 0.107 0.080 9289 6 0.0368 5.21 0.164 0.181 0.051 0.056 0.200 0.201 0.114 0.084 10772 7 0.0435 4.79 0.185 0.196 0.060 0.066 0.225 0.217 0.128 0.091 11397 8 0.0502 4.46 0.260 0.275 0.069 0.076 0.323 0.309 0.189 0.138 10225 9 0.0569 4.19 0.328 0.378 0.074 0.082 0.426 0.446 0.268 0.230 6427 10 0.0636 3.96 0.594 0.695 0.076 0.086 0.794 0.847 0.522 0.471 3953 $$ Overall: 0.076 0.086 0.076 0.086 0.094 0.097 0.055 0.043 76452 N 1/d^2 Dmid Rmrg RmrgOv Rcum RcumOv Rmeas RmeasOv Rpim RpimOv Nmeas By intensity bins ================= All statistics in this table are relative to the overall mean I+/- (anomalous off) $TABLE: Analysis against intensity, XDSdataset: $GRAPHS:Rmerge v Intensity:N:1,2,4,5: $$ Imax Rmrg Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias $$ $$ 4 1.323 1.323 1.507 0.699 28447 5 8 9 0.6 1.1 - 19 0.319 0.638 0.358 0.159 15112 19 8 8 2.4 5.2 - 34 0.177 0.446 0.197 0.085 8808 34 8 8 4.4 10.0 - 51 0.118 0.349 0.131 0.056 5872 51 8 8 6.5 15.0 - 72 0.085 0.292 0.095 0.041 3942 72 8 9 9.2 19.6 - 96 0.065 0.249 0.073 0.031 3140 96 8 9 11.8 24.9 - 126 0.053 0.219 0.059 0.026 2303 126 9 9 14.6 30.3 - 168 0.043 0.193 0.049 0.021 2017 169 9 10 18.1 35.3 - 231 0.036 0.164 0.040 0.018 2211 231 10 12 22.0 43.0 - 849 0.024 0.086 0.027 0.012 4600 750 39 26 19.1 58.2 - $$ Overall: 0.086 0.086 0.097 0.043 76452 81 12 10 6.5 11.7 0.000 Imax Rmrg Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias Completeness and multiplicity, including reflections measured only once ======================================================================= %poss is completeness in the shell, C%poss in cumulative to that resolution The anomalous completeness values (AnomCmpl) are the percentage of possible anomalous differences measured AnomFrc is the % of measured acentric reflections for which an anomalous difference has been measured Anomalous multiplicity AnoMlt is calculated for reflections with both I+ and I- measured, and is defined as: Sum{[Min(n+, n-) + Dn/(Dn+1)]}/NanomMeasured, where n+, n- are the number of measurements of I+, I-, Dn = |n+ - n-| $TABLE: Completeness & multiplicity v. resolution, XDSdataset: $GRAPHS:Completeness v Resolution :N:2,7,8,10,11: :Multiplicity v Resolution:0|0.0669831x0|5.62982:2,9,12: $$ N 1/d^2 Dmid Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt $$ $$ 1 0.0033 17.28 2874 632 216 98.4 98.4 4.5 98.8 99.0 2.7 2 0.0100 9.98 5640 1081 234 100.0 99.4 5.2 99.3 99.3 2.9 3 0.0167 7.73 7029 1365 239 100.0 99.7 5.1 99.1 99.1 2.8 4 0.0234 6.53 8912 1583 229 99.8 99.7 5.6 99.9 99.9 3.0 5 0.0301 5.76 9315 1799 234 99.9 99.8 5.2 98.5 98.5 2.8 6 0.0368 5.21 10786 1963 230 99.8 99.8 5.5 98.8 98.8 2.9 7 0.0435 4.79 11430 2097 224 99.1 99.6 5.5 97.5 98.1 2.9 8 0.0502 4.46 10317 2200 201 97.5 99.2 4.7 92.5 94.3 2.5 9 0.0569 4.19 6726 2090 134 87.5 97.3 3.2 73.3 82.3 1.9 10 0.0636 3.96 4282 1595 68 64.4 92.5 2.7 49.3 74.4 1.6 $$ Overall: 77311 16405 2009 92.5 92.5 4.7 86.9 93.4 2.6 Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt Analysis of standard deviations =============================== This analyses the distribution of the normalised deviations Delta = (Ihl - Mn(Iothers) )/sqrt[sd(Ihl)**2 + sd(Mn(I))**2] If the SD is a true estimate of the error, this distribution should have Mean=0.0 and Sigma=1.0 for all ranges of intensity The analysis is repeated for ranges of increasing Imean The Mean is expected to increase with Imean since the latter is a weighted mean and sd(Ihl) & Ihl are correlated If the Sigma increases with Imean, increase the value of SdAdd ISa is the predicted asymptotic value of I/sd(I) for large I, see K.Diederichs, Acta Cryst. D66,733 SD corrections:- SdFac * Sqrt[sd(I)**2 + SdB I + (SdAdd I)**2] Fulls Run SdFac SdB SdAdd ISa 1 OnlyFulls 0.93 0.24 -0.0157 0.0 $TABLE: Run 1, standard deviation v. Intensity, XDSdataset: $GRAPHS: Sigma(scatter/SD), Mn(Chi^2), within 5 sd:N:2,9,10: : Sigma(scatter/SD), Mn(Chi^2), within 5 sd, all and within 5 sd:N:2,5,6,9,10: Fulls, all Fulls, < 5 sd $$ Range Mn(I) NF MnF SdF ChiSqF NFc MnFc SdFc ChiSqFc $$ $$ 1 4 28447 0.00 1.00 0.99 28445 0.00 1.00 0.99 2 19 15112 0.01 1.00 0.99 15112 0.01 1.00 0.99 3 34 8808 0.01 1.01 1.03 8808 0.01 1.01 1.03 4 51 5872 0.00 1.01 1.02 5872 0.00 1.01 1.02 5 72 3942 0.01 0.99 0.97 3942 0.01 0.99 0.97 6 96 3140 0.01 0.97 0.94 3140 0.01 0.97 0.94 7 126 2303 0.02 0.98 0.96 2303 0.02 0.98 0.96 8 168 2017 0.02 0.99 0.97 2017 0.02 0.99 0.97 9 231 2211 0.02 0.98 0.96 2211 0.02 0.98 0.96 10 849 4600 0.03 0.98 0.96 4600 0.03 0.98 0.96 $$ Overall: 76452 0.01 1.00 0.99 76450 0.01 1.00 0.99 Cumulative radiation damage analysis ==================================== At present this analysis is done only if there is a single run Note that this analysis will not be useful if the multiplicity is low Rcp is the cumulative pairwise residual devised by Graeme Winter for the program CHEF, inspired by Diederichs Rd statistic (Acta Cryst D62, 96-101 (2005)) Rcp(k) = Sum(||Ii - Ij||)/Sum(0.5*(Ii + Ij)) where i & j are the batch numbers (proxy for radiation dose) and k = Max(i, j) ie a pairwise R-factor up to batch k CmPoss is cumulative completeness Batches are binned in groups of 7, ~= 1.0 degrees $TABLE: Radiation damage analysis for run 1: $GRAPHS:Rcp v. batch:N:2,9,3: :Rcp v. batch, in shells:N:2,4,5,6,7,8: $$ N Batch CmPoss R1 R2 R3 R4 R5 Rcp $$ $$ 1 5 0.024 - - - - - - 2 12 0.055 0.034 0.384 0.579 0.656 - 0.084 3 19 0.084 0.066 0.197 0.304 0.662 - 0.090 4 26 0.113 0.069 0.209 0.362 0.568 - 0.097 5 33 0.139 0.063 0.171 0.304 0.598 - 0.099 6 40 0.165 0.053 0.167 0.283 0.485 - 0.083 7 47 0.188 0.051 0.147 0.280 0.420 0.042 0.082 8 54 0.213 0.048 0.156 0.274 0.427 0.078 0.082 9 61 0.235 0.047 0.148 0.320 0.448 0.114 0.083 10 68 0.256 0.044 0.146 0.314 0.435 0.114 0.080 11 75 0.276 0.044 0.154 0.305 0.425 0.162 0.083 12 82 0.294 0.047 0.153 0.328 0.404 0.196 0.090 13 89 0.311 0.046 0.150 0.316 0.355 0.218 0.091 14 96 0.328 0.044 0.144 0.321 0.365 0.235 0.093 15 103 0.343 0.043 0.142 0.322 0.342 0.216 0.094 16 110 0.358 0.043 0.142 0.318 0.351 0.268 0.097 17 117 0.371 0.042 0.145 0.316 0.343 0.304 0.097 18 124 0.385 0.042 0.142 0.298 0.334 0.332 0.100 19 131 0.396 0.042 0.141 0.291 0.322 0.309 0.101 20 138 0.408 0.042 0.140 0.277 0.319 0.318 0.102 21 145 0.420 0.041 0.138 0.275 0.300 0.338 0.101 22 152 0.431 0.041 0.139 0.268 0.296 0.322 0.102 23 159 0.442 0.041 0.138 0.263 0.290 0.322 0.103 24 166 0.452 0.041 0.137 0.263 0.285 0.322 0.105 25 173 0.461 0.041 0.135 0.259 0.285 0.318 0.106 26 180 0.470 0.042 0.134 0.260 0.286 0.324 0.108 27 187 0.480 0.042 0.134 0.251 0.281 0.330 0.108 28 194 0.488 0.042 0.134 0.248 0.279 0.332 0.109 29 201 0.496 0.042 0.133 0.246 0.278 0.320 0.110 30 208 0.504 0.042 0.131 0.239 0.275 0.315 0.110 31 215 0.512 0.043 0.132 0.238 0.272 0.322 0.111 32 222 0.520 0.043 0.131 0.237 0.273 0.334 0.112 33 229 0.527 0.043 0.129 0.238 0.270 0.339 0.112 34 236 0.533 0.043 0.128 0.235 0.266 0.342 0.112 35 243 0.539 0.043 0.126 0.234 0.264 0.341 0.113 36 250 0.544 0.043 0.126 0.232 0.261 0.341 0.113 37 257 0.549 0.043 0.125 0.232 0.263 0.340 0.114 38 264 0.554 0.043 0.124 0.229 0.264 0.338 0.113 39 271 0.558 0.043 0.124 0.226 0.263 0.343 0.114 40 278 0.561 0.044 0.123 0.223 0.264 0.348 0.114 41 285 0.564 0.044 0.123 0.222 0.264 0.347 0.115 42 292 0.567 0.044 0.121 0.222 0.265 0.352 0.114 43 299 0.569 0.044 0.120 0.222 0.266 0.356 0.115 44 306 0.571 0.044 0.119 0.223 0.265 0.358 0.116 45 313 0.574 0.044 0.120 0.220 0.266 0.362 0.116 46 320 0.576 0.044 0.119 0.220 0.267 0.365 0.116 47 327 0.577 0.044 0.119 0.220 0.267 0.371 0.116 48 334 0.578 0.044 0.119 0.219 0.268 0.373 0.116 49 341 0.579 0.044 0.118 0.219 0.268 0.380 0.117 50 348 0.580 0.044 0.117 0.220 0.268 0.385 0.117 51 355 0.581 0.044 0.116 0.220 0.269 0.384 0.116 52 362 0.582 0.043 0.116 0.219 0.270 0.384 0.116 53 369 0.583 0.044 0.116 0.218 0.270 0.388 0.117 54 376 0.584 0.044 0.116 0.220 0.270 0.389 0.117 55 383 0.585 0.044 0.116 0.221 0.272 0.395 0.117 56 390 0.586 0.043 0.116 0.219 0.274 0.398 0.116 57 397 0.587 0.043 0.115 0.219 0.276 0.398 0.117 58 404 0.588 0.043 0.115 0.219 0.278 0.404 0.117 59 411 0.589 0.043 0.115 0.220 0.279 0.407 0.117 60 418 0.590 0.043 0.115 0.220 0.279 0.411 0.117 61 425 0.591 0.042 0.116 0.221 0.281 0.413 0.117 62 432 0.592 0.043 0.116 0.222 0.283 0.417 0.118 63 439 0.593 0.043 0.116 0.223 0.284 0.423 0.118 64 446 0.594 0.043 0.115 0.223 0.287 0.426 0.118 65 453 0.595 0.042 0.115 0.224 0.288 0.429 0.118 66 460 0.596 0.042 0.116 0.225 0.289 0.433 0.119 67 467 0.597 0.042 0.116 0.226 0.289 0.433 0.118 68 474 0.598 0.042 0.116 0.227 0.290 0.436 0.119 69 481 0.599 0.042 0.116 0.227 0.291 0.438 0.119 70 488 0.600 0.042 0.116 0.226 0.291 0.440 0.118 71 495 0.602 0.042 0.116 0.226 0.293 0.441 0.118 72 502 0.603 0.042 0.116 0.226 0.293 0.444 0.118 73 509 0.604 0.042 0.116 0.226 0.294 0.443 0.118 74 516 0.606 0.042 0.116 0.227 0.294 0.446 0.118 75 523 0.607 0.041 0.116 0.226 0.295 0.448 0.118 76 530 0.609 0.041 0.116 0.227 0.295 0.449 0.119 77 537 0.610 0.041 0.116 0.227 0.297 0.449 0.118 78 544 0.613 0.041 0.117 0.227 0.298 0.450 0.118 79 551 0.615 0.041 0.117 0.228 0.298 0.452 0.118 80 558 0.617 0.041 0.117 0.229 0.299 0.454 0.118 81 565 0.619 0.041 0.117 0.229 0.298 0.455 0.118 82 572 0.621 0.041 0.118 0.229 0.300 0.454 0.119 83 579 0.624 0.041 0.118 0.230 0.299 0.456 0.119 84 586 0.627 0.041 0.118 0.230 0.300 0.457 0.119 85 593 0.632 0.041 0.118 0.230 0.301 0.456 0.119 86 600 0.637 0.041 0.119 0.230 0.300 0.455 0.119 87 607 0.642 0.041 0.119 0.230 0.300 0.451 0.119 88 614 0.649 0.041 0.119 0.231 0.300 0.449 0.119 89 621 0.656 0.041 0.119 0.231 0.300 0.450 0.119 90 628 0.662 0.041 0.119 0.230 0.300 0.449 0.119 91 635 0.670 0.041 0.119 0.230 0.300 0.448 0.119 92 642 0.676 0.041 0.119 0.230 0.300 0.448 0.119 93 649 0.683 0.041 0.120 0.230 0.300 0.450 0.119 94 656 0.690 0.042 0.120 0.230 0.300 0.449 0.119 95 663 0.697 0.042 0.120 0.230 0.299 0.451 0.119 96 670 0.705 0.042 0.120 0.230 0.299 0.452 0.120 97 677 0.711 0.042 0.120 0.230 0.298 0.453 0.120 98 684 0.719 0.042 0.120 0.230 0.298 0.452 0.120 99 691 0.725 0.042 0.120 0.229 0.298 0.453 0.120 100 698 0.733 0.042 0.120 0.229 0.298 0.454 0.120 101 705 0.741 0.042 0.120 0.229 0.298 0.454 0.120 102 712 0.750 0.042 0.120 0.229 0.297 0.454 0.120 103 719 0.758 0.042 0.120 0.229 0.297 0.453 0.120 104 726 0.765 0.042 0.120 0.229 0.296 0.453 0.120 105 733 0.773 0.042 0.120 0.229 0.296 0.454 0.120 106 740 0.780 0.042 0.120 0.229 0.296 0.454 0.120 107 747 0.789 0.042 0.120 0.228 0.296 0.455 0.121 108 754 0.797 0.042 0.120 0.229 0.296 0.455 0.120 109 761 0.804 0.042 0.120 0.228 0.295 0.455 0.120 110 768 0.812 0.042 0.120 0.228 0.294 0.456 0.120 111 775 0.820 0.042 0.120 0.228 0.294 0.455 0.120 112 782 0.828 0.042 0.120 0.227 0.294 0.456 0.120 113 789 0.836 0.042 0.120 0.227 0.293 0.455 0.120 114 796 0.843 0.042 0.120 0.227 0.293 0.456 0.120 115 803 0.850 0.042 0.120 0.227 0.293 0.456 0.120 116 810 0.857 0.042 0.121 0.227 0.293 0.456 0.120 117 817 0.864 0.042 0.121 0.227 0.293 0.456 0.120 118 824 0.871 0.042 0.121 0.227 0.293 0.456 0.120 119 831 0.877 0.042 0.121 0.227 0.294 0.457 0.120 120 838 0.883 0.042 0.121 0.226 0.294 0.457 0.120 121 845 0.887 0.042 0.121 0.226 0.294 0.457 0.120 122 852 0.893 0.042 0.121 0.226 0.294 0.458 0.120 123 859 0.895 0.042 0.121 0.226 0.294 0.458 0.120 124 866 0.901 0.042 0.121 0.226 0.294 0.458 0.120 125 873 0.903 0.042 0.121 0.225 0.295 0.458 0.120 126 880 0.906 0.042 0.122 0.225 0.295 0.458 0.120 127 887 0.910 0.042 0.122 0.225 0.295 0.458 0.120 128 894 0.913 0.042 0.122 0.225 0.295 0.459 0.120 129 901 0.915 0.042 0.122 0.226 0.296 0.459 0.120 130 908 0.916 0.042 0.122 0.227 0.297 0.460 0.121 131 915 0.917 0.042 0.123 0.228 0.298 0.461 0.120 132 922 0.918 0.042 0.123 0.228 0.299 0.462 0.121 133 929 0.919 0.042 0.123 0.229 0.299 0.463 0.120 134 936 0.920 0.042 0.124 0.230 0.300 0.463 0.120 135 943 0.921 0.042 0.124 0.230 0.300 0.464 0.120 136 950 0.922 0.042 0.124 0.231 0.301 0.465 0.120 137 957 0.922 0.042 0.124 0.231 0.301 0.465 0.120 138 964 0.923 0.042 0.125 0.232 0.302 0.467 0.120 139 971 0.924 0.042 0.125 0.233 0.303 0.467 0.120 140 978 0.925 0.042 0.125 0.234 0.304 0.468 0.121 141 985 0.925 0.042 0.125 0.234 0.304 0.468 0.120 142 990 0.925 0.042 0.126 0.234 0.305 0.468 0.121 $$ Effect of allowing for parameter variance in estimation of sig(I) ================================================================ Corrected sd'(I') = Sqrt[sd(I')^2 + I'^2 (sd(k)/k)^2]; I' = kI Maximum relative correction relSD = (sd'(I') - sd(I'))/sd'(I') = 0.086 Maximum relative sd(scale), sd(k)/k = 0.0239 for observation: HKL 28, 11, -3, resolution(A): 3.88, batch: 992, scale: 1.006, sd(scale): 0.024 I': 39.6, sd(I'): 9.9, corrected sd'(I'): 9.9 Analysis by resolution $TABLE: Effect of parameter variance on sd(I): $GRAPHS:Mean sd(k)/k and relative Delta(sd(I)) vs. resolution:0|0.0669831x0|0.0134218:2,4,5: $$ N 1/d^2 Dmid sd(k)/k relSD Number $$ $$ 1 0.0070 11.97 0.0108 0.029 8851 2 0.0203 7.02 0.0110 0.006 16053 3 0.0336 5.45 0.0115 0.003 20052 4 0.0470 4.61 0.0121 0.002 21824 5 0.0603 4.07 0.0128 0.001 10986 $$ Overall: 0.0117 0.006 77766 ============================================================== $TEXT:Result: $$ $$ Summary data for Project: XDSproject Crystal: XDScrystal Dataset: XDSdataset Overall InnerShell OuterShell Low resolution limit 57.12 57.12 4.07 High resolution limit 3.86 12.22 3.86 Rmerge (within I+/I-) 0.076 0.022 0.594 Rmerge (all I+ and I-) 0.086 0.023 0.695 Rmeas (within I+/I-) 0.094 0.027 0.794 Rmeas (all I+ & I-) 0.097 0.027 0.847 Rpim (within I+/I-) 0.055 0.016 0.522 Rpim (all I+ & I-) 0.043 0.013 0.471 Rmerge in top intensity bin 0.024 - - Total number of observations 77311 2874 4282 Total number unique 16405 632 1595 Mean((I)/sd(I)) 11.7 45.5 1.4 Mn(I) half-set correlation CC(1/2) 1.000 1.000 0.703 Completeness 92.5 98.4 64.4 Multiplicity 4.7 4.5 2.7 Mean(Chi^2) 0.99 0.90 0.98 Anomalous completeness 86.9 98.8 49.3 Anomalous multiplicity 2.4 2.7 1.6 DelAnom correlation between half-sets -0.051 -0.195 -0.026 Mid-Slope of Anom Normal Probability 0.984 - - The anomalous signal appears to be weak so anomalous flag was left OFF Estimates of resolution limits: overall from half-dataset correlation CC(1/2) > 0.30: limit = 3.86A == maximum resolution from Mn(I/sd) > 1.50: limit = 3.98A from Mn(I/sd) > 2.00: limit = 4.05A Estimates 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) > 1.50: limit = 3.86A == maximum resolution Along k axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.62A from Mn(I/sd) > 1.50: limit = 4.83A Along l axis from half-dataset correlation CC(1/2) > 0.30: limit = 4.05A from Mn(I/sd) > 1.50: limit = 4.21A Anisotropic deltaB (i.e. range of principal components), A^2: 78.93 Average unit cell: 116.65 121.28 129.50 90.00 90.00 90.00 Space group: P 2 2 2 Average mosaicity: 0.49 Minimum and maximum SD correction factors: Fulls 0.80 1.88 Partials 0.00 0.00 $$ ============================================================== ==== Writing merged data for dataset XDSproject/XDScrystal/XDSdataset to file _HV7xxRWt9PT3HDO-SWS-masked-merged.mtz Number of reflections written 16405 maximum resolution 3.864 ==== Writing unmerged data for dataset XDSproject/XDScrystal/XDSdataset to file _HV7xxRWt9PT3HDO-SWS-masked-merged-mrf.mtz * Title: From XDS file _HV7xxRWt9PT3HDO.HKL, XDS run on 20-May-2016 from images * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 XDSproject XDScrystal XDSdataset 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.96600 * Number of Columns = 15 * Number of Reflections = 77311 * Missing value set to NaN in input mtz file * Number of Batches = 992 * Column Labels : H K L M/ISYM BATCH I SIGI SCALEUSED SIGSCALEUSED NPART FRACTIONCALC XDET YDET ROT LP * Column Types : H H H Y B J Q R R I R R R R R * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 * Resolution Range : 0.00031 0.06698 ( 57.119 - 3.864 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) Number of observations written = 77311 Number of multiple (overlapped) observations written = 0 $TEXT:Reference: $$ Please cite $$ P.R.Evans and G.N.Murshudov, 'How good are my data and what is the resolution?' Acta Cryst. D69, 1204-1214 (2013). PDF $$ End of aimless job, total time: cpu time: 2.76 secs, elapsed time: 2.0 secs ############################################################### ############################################################### ############################################################### ### CCP4 7.0.077: MTZDUMP version 1.1 : ## ############################################################### User: unknown Run date: 17/ 3/2020 Run time: 18:23:45 Please reference: Collaborative Computational Project, Number 4. 2011. "Overview of the CCP4 suite and current developments". Acta Cryst. D67, 235-242. as well as any specific reference in the program write-up. List reflection: 0 OPENED INPUT MTZ FILE Logical Name: HKLIN Filename: _HV7xxRWt9PT3HDO-SWS-masked-merged.mtz * Title: From XDS file _HV7xxRWt9PT3HDO.HKL, XDS run on 20-May-2016 from images * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 XDSproject XDScrystal XDSdataset 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 0.96600 * Number of Columns = 11 * Number of Reflections = 16405 * Missing value set to NaN in input mtz file * HISTORY for current MTZ file : From AIMLESS, version 0.7.4, run on 17/ 3/2020 at 18:23:45 From POINTLESS, version 1.11.21, run on 17/ 3/2020 at 18:21:35 * Column Labels : H K L IMEAN SIGIMEAN I(+) SIGI(+) I(-) SIGI(-) N(+) N(-) * Column Types : H H H J Q K M K M I I * Associated datasets : 0 0 0 1 1 1 1 1 1 1 1 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 116.6480 121.2830 129.5000 90.0000 90.0000 90.0000 * Resolution Range : 0.00031 0.06698 ( 57.119 - 3.864 A ) * Sort Order : 0 0 0 0 0 * Space group = 'P 2 2 2' (number 16) (spacegroup is known) OVERALL FILE STATISTICS for resolution range 0.000 - 0.067 ======================= Col Sort Min Max Num % Mean Mean Resolution Type Column num order Missing complete abs. Low High label 1 ASC 0 28 0 100.00 10.9 10.9 57.12 3.86 H H 2 NONE 0 30 0 100.00 11.5 11.5 57.12 3.86 H K 3 NONE 0 30 0 100.00 12.1 12.1 57.12 3.86 H L 4 NONE -40.1 47144.8 0 100.00 82.33 83.07 57.12 3.86 J IMEAN 5 NONE 1.0 918.2 0 100.00 5.24 5.24 57.12 3.86 Q SIGIMEAN 6 NONE -40.1 47144.8 0 100.00 81.00 82.03 57.12 3.86 K I(+) 7 NONE 0.0 918.2 0 100.00 6.61 6.61 57.12 3.86 M SIGI(+) 8 NONE -40.1 47144.8 0 100.00 81.65 82.69 57.12 3.86 K I(-) 9 NONE 0.0 918.2 0 100.00 6.65 6.65 57.12 3.86 M SIGI(-) 10 NONE 0.0 4.0 0 100.00 2.49 2.49 57.12 3.86 I N(+) 11 NONE 0.0 5.0 0 100.00 2.57 2.57 57.12 3.86 I N(-) No. of reflections used in FILE STATISTICS 16405 MTZDUMP: NO REFLECTIONS LISTED Times: User: 0.0s System: 0.0s Elapsed: 0:00