############################################################### ############################################################### ############################################################### ### CCP4 7.0.045: AIMLESS version 0.5.32 : 29/03/17## ############################################################### User: jfraser Run date: 8/11/2017 Run time: 15:01:40 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 /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_sorted.mtz hklout /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_scaled.mtz ==== Input command lines ==== xmlout 41_aimless.xml bins 20 dump DEFAULT_final.scales resolution 1.510000 run 1 batch 1 to 180 resolution run 1 high 1.510000 scales constant anomalous off output unmerged ==== End of input ==== Release Date: 29th March 2017 ****************************************************** * * * AIMLESS * * 0.5.32 * * * * Scaling & analysis of unmerged intensities * * Phil Evans MRC LMB, Cambridge * * * ****************************************************** --------------------------------------------------------------- Reading data from HKLIN filename: /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_sorted.mtz Reflection list generated from file: /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_sorted.mtz Title: From XDS file SCALED_NATIVE_SWEEP1.HKL, XDS run on 8-Nov-2017 from ima Space group from HKLIN file : P 43 2 2 Cell: 74.29 74.29 110.37 90.00 90.00 90.00 Resolution range in file: 38.05 1.51 Time for reading HKLIN: cpu time: 0.55 secs, elapsed time: 1.0 secs Resolution range accepted: 38.05 1.51 Number of reflections = 49177 Number of observations = 604595 Number of parts = 604595 Number of batches = 180 Number of datasets = 1 * Dataset information * Project: AUTOMATIC Crystal: DEFAULT Dataset: NATIVE Unit cell: 74.29 74.29 110.37 90.00 90.00 90.00 Wavelength: 1.11583 Runs: 1 Run number: 1 consists of batches 1 - 180 Resolution range for run: 38.05 1.51 Phi range: 0.00 to 0.00 Time range: 0.00 to 0.00 Closest reciprocal axis to spindle: a* (angle nan degrees) Average unit cell: 74.29 74.29 110.37 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 Single scale factor No relative B-factors Parameter variances (DIAGONAL) will be used for sigma(I) estimates No refinable parameters ========= Initial scaling ========= Only one rotation range, initial scales set to 1.0 Fractional overlap = Noverlapped/Ntotal = 0.50 where Noverlapped is the number of observations with equivalent observations (604579), and Ntotal is the total number of observations Time for initial scaling: cpu time: 0.40 secs, elapsed time: 0.0 secs Sufficient rotation ranges are above the minimum threshold for fractional overlap between rotation ranges = 0.05 Optimisation and analysis of standard deviations ================================================ Weighting scheme for averages: variance weights Run 1 has only fulls For run 1, slope of central part of normal probability plot = 0.95 Correction applied to parameters for fulls SD correction parameters after normal probability correction Fulls Run SdFac SdB SdAdd ISa 1 OnlyFulls 0.95 0.00 0.0200 52.8 I+ and I- will be kept separate in SD optimisation For SD optimisation, number of outliers within I+ || I- sets: 0, between I+ & I- 0, on |E|max 0 32497 reflections selected for SD optimisation out of 49177 in file Damping factor: 0.050 No restraints on SD correction parameters Cycle 1 residual 0.00945 Cycle 2 residual 0.00784 Cycle 3 residual 0.00731 Cycle 4 residual 0.00710 Cycle 5 residual 0.00700 Cycle 6 residual 0.00696 SD correction parameters after optimisation Fulls Run SdFac SdB SdAdd ISa AllRuns OnlyFulls 1.18 0.00 -0.0385 0.0 For SD optimisation, number of outliers within I+ || I- sets: 0, between I+ & I- 0, on |E|max 0 32945 reflections selected for SD optimisation out of 49177 in file Damping factor: 0.050 Restraints on SD correction parameters (target (+-SD)): SdB 0.0 (+-10.0) Cycle 1 residual 0.00696 (main residual 0.00696 restraint residual 0.00000) Cycle 2 residual 0.00422 (main residual 0.00312 restraint residual 0.00109) Cycle 3 residual 0.00501 (main residual 0.00219 restraint residual 0.00281) Cycle 4 residual 0.00578 (main residual 0.00186 restraint residual 0.00393) Cycle 5 residual 0.00625 (main residual 0.00169 restraint residual 0.00456) Cycle 6 residual 0.00653 (main residual 0.00162 restraint residual 0.00491) Residual increasing, revert to best cycle 2 and try with SdB fixed SD correction parameters Fulls Run SdFac SdB SdAdd ISa 1 OnlyFulls 1.08 4.67 -0.0401 0.0 Cycle 1 residual 0.00312 Cycle 2 residual 0.00308 Cycle 3 residual 0.00309 Cycle 4 residual 0.00312 Cycle 5 residual 0.00315 Cycle 6 residual 0.00317 Residual increasing, revert to best cycle 2 and exit Residual increased at end, revert to best cycle 2 and exit SD correction parameters after optimisation Fulls Run SdFac SdB SdAdd ISa 1 OnlyFulls 1.05 4.67 -0.0379 0.0 Time for SD optimisation = cpu time: 15.44 secs, elapsed time: 16.0 secs Normal probability analysis of anomalous differences ==================================================== All data Data within expected delta 0.90 Slope Intercept Number Slope Intercept Number 0.85 -0.01 43418 0.83 -0.01 27434 Outlier rejection limits for I+ v I- have been adjusted by a factor 3.70 * 0.83 Reflections measured 3 or more times: 27.5 maximum deviation from weighted mean of all other observations Reflections measured twice: 27.5 maximum deviation from weighted mean Policy for deviant reflections measured twice: KEEP Anomalous flag switched OFF in input, anomalous signal is weak Outlier analysis ================ Emax test limited to high resolution 1.622 A Number of rejected outliers within I+ || I- sets: 0, between I+ & I- 0, on |E|max 0 ******************** * Final statistics * ******************** *********************************************************** * Merging statistics for dataset AUTOMATIC/DEFAULT/NATIVE * *********************************************************** Time for determination of anisotropic axes: cpu time: 1.21 secs, elapsed time: 1.0 secs Accepted data: Number of unique reflections 49176 Number of observations 604593 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 Bdecay comes from a straight line fit to the B-factors within each run $TABLE: === Scales v rotation range, NATIVE: $GRAPHS:Mn(k) & 0k (theta=0) v. batch:N:1,5,6: :Relative Bfactor & Decay v. batch:A:1,8,9: $$ N Run Phi Batch Mn(k) 0k Number Bfactor Bdecay $$ $$ 1 1 0.00 1 1.0000 1.0000 2473 0.0000 0.0000 2 1 0.00 2 1.0000 1.0000 3262 0.0000 0.0000 3 1 0.00 3 1.0000 1.0000 3308 0.0000 0.0000 4 1 0.00 4 1.0000 1.0000 3278 0.0000 0.0000 5 1 0.00 5 1.0000 1.0000 3352 0.0000 0.0000 6 1 0.00 6 1.0000 1.0000 3370 0.0000 0.0000 7 1 0.00 7 1.0000 1.0000 3347 0.0000 0.0000 8 1 0.00 8 1.0000 1.0000 3286 0.0000 0.0000 9 1 0.00 9 1.0000 1.0000 3292 0.0000 0.0000 10 1 0.00 10 1.0000 1.0000 3389 0.0000 0.0000 11 1 0.00 11 1.0000 1.0000 3287 0.0000 0.0000 12 1 0.00 12 1.0000 1.0000 3307 0.0000 0.0000 13 1 0.00 13 1.0000 1.0000 3364 0.0000 0.0000 14 1 0.00 14 1.0000 1.0000 3315 0.0000 0.0000 15 1 0.00 15 1.0000 1.0000 3339 0.0000 0.0000 16 1 0.00 16 1.0000 1.0000 3274 0.0000 0.0000 17 1 0.00 17 1.0000 1.0000 3339 0.0000 0.0000 18 1 0.00 18 1.0000 1.0000 3347 0.0000 0.0000 19 1 0.00 19 1.0000 1.0000 3315 0.0000 0.0000 20 1 0.00 20 1.0000 1.0000 3394 0.0000 0.0000 21 1 0.00 21 1.0000 1.0000 3336 0.0000 0.0000 22 1 0.00 22 1.0000 1.0000 3343 0.0000 0.0000 23 1 0.00 23 1.0000 1.0000 3364 0.0000 0.0000 24 1 0.00 24 1.0000 1.0000 3315 0.0000 0.0000 25 1 0.00 25 1.0000 1.0000 3333 0.0000 0.0000 26 1 0.00 26 1.0000 1.0000 3327 0.0000 0.0000 27 1 0.00 27 1.0000 1.0000 3390 0.0000 0.0000 28 1 0.00 28 1.0000 1.0000 3347 0.0000 0.0000 29 1 0.00 29 1.0000 1.0000 3343 0.0000 0.0000 30 1 0.00 30 1.0000 1.0000 3370 0.0000 0.0000 31 1 0.00 31 1.0000 1.0000 3351 0.0000 0.0000 32 1 0.00 32 1.0000 1.0000 3368 0.0000 0.0000 33 1 0.00 33 1.0000 1.0000 3417 0.0000 0.0000 34 1 0.00 34 1.0000 1.0000 3347 0.0000 0.0000 35 1 0.00 35 1.0000 1.0000 3337 0.0000 0.0000 36 1 0.00 36 1.0000 1.0000 3371 0.0000 0.0000 37 1 0.00 37 1.0000 1.0000 3382 0.0000 0.0000 38 1 0.00 38 1.0000 1.0000 3394 0.0000 0.0000 39 1 0.00 39 1.0000 1.0000 3415 0.0000 0.0000 40 1 0.00 40 1.0000 1.0000 3329 0.0000 0.0000 41 1 0.00 41 1.0000 1.0000 3362 0.0000 0.0000 42 1 0.00 42 1.0000 1.0000 3369 0.0000 0.0000 43 1 0.00 43 1.0000 1.0000 3383 0.0000 0.0000 44 1 0.00 44 1.0000 1.0000 3397 0.0000 0.0000 45 1 0.00 45 1.0000 1.0000 3362 0.0000 0.0000 46 1 0.00 46 1.0000 1.0000 3386 0.0000 0.0000 47 1 0.00 47 1.0000 1.0000 3407 0.0000 0.0000 48 1 0.00 48 1.0000 1.0000 3409 0.0000 0.0000 49 1 0.00 49 1.0000 1.0000 3454 0.0000 0.0000 50 1 0.00 50 1.0000 1.0000 3340 0.0000 0.0000 51 1 0.00 51 1.0000 1.0000 3350 0.0000 0.0000 52 1 0.00 52 1.0000 1.0000 3414 0.0000 0.0000 53 1 0.00 53 1.0000 1.0000 3463 0.0000 0.0000 54 1 0.00 54 1.0000 1.0000 3421 0.0000 0.0000 55 1 0.00 55 1.0000 1.0000 3414 0.0000 0.0000 56 1 0.00 56 1.0000 1.0000 3334 0.0000 0.0000 57 1 0.00 57 1.0000 1.0000 3426 0.0000 0.0000 58 1 0.00 58 1.0000 1.0000 3477 0.0000 0.0000 59 1 0.00 59 1.0000 1.0000 3430 0.0000 0.0000 60 1 0.00 60 1.0000 1.0000 3425 0.0000 0.0000 61 1 0.00 61 1.0000 1.0000 3450 0.0000 0.0000 62 1 0.00 62 1.0000 1.0000 3442 0.0000 0.0000 63 1 0.00 63 1.0000 1.0000 3484 0.0000 0.0000 64 1 0.00 64 1.0000 1.0000 3377 0.0000 0.0000 65 1 0.00 65 1.0000 1.0000 3491 0.0000 0.0000 66 1 0.00 66 1.0000 1.0000 3404 0.0000 0.0000 67 1 0.00 67 1.0000 1.0000 3421 0.0000 0.0000 68 1 0.00 68 1.0000 1.0000 3499 0.0000 0.0000 69 1 0.00 69 1.0000 1.0000 3427 0.0000 0.0000 70 1 0.00 70 1.0000 1.0000 3460 0.0000 0.0000 71 1 0.00 71 1.0000 1.0000 3438 0.0000 0.0000 72 1 0.00 72 1.0000 1.0000 3433 0.0000 0.0000 73 1 0.00 73 1.0000 1.0000 3535 0.0000 0.0000 74 1 0.00 74 1.0000 1.0000 3435 0.0000 0.0000 75 1 0.00 75 1.0000 1.0000 3424 0.0000 0.0000 76 1 0.00 76 1.0000 1.0000 3428 0.0000 0.0000 77 1 0.00 77 1.0000 1.0000 3454 0.0000 0.0000 78 1 0.00 78 1.0000 1.0000 3483 0.0000 0.0000 79 1 0.00 79 1.0000 1.0000 3471 0.0000 0.0000 80 1 0.00 80 1.0000 1.0000 3447 0.0000 0.0000 81 1 0.00 81 1.0000 1.0000 3445 0.0000 0.0000 82 1 0.00 82 1.0000 1.0000 3428 0.0000 0.0000 83 1 0.00 83 1.0000 1.0000 3450 0.0000 0.0000 84 1 0.00 84 1.0000 1.0000 3426 0.0000 0.0000 85 1 0.00 85 1.0000 1.0000 3442 0.0000 0.0000 86 1 0.00 86 1.0000 1.0000 3445 0.0000 0.0000 87 1 0.00 87 1.0000 1.0000 3529 0.0000 0.0000 88 1 0.00 88 1.0000 1.0000 3358 0.0000 0.0000 89 1 0.00 89 1.0000 1.0000 3432 0.0000 0.0000 90 1 0.00 90 1.0000 1.0000 3483 0.0000 0.0000 91 1 0.00 91 1.0000 1.0000 3408 0.0000 0.0000 92 1 0.00 92 1.0000 1.0000 3430 0.0000 0.0000 93 1 0.00 93 1.0000 1.0000 3446 0.0000 0.0000 94 1 0.00 94 1.0000 1.0000 3385 0.0000 0.0000 95 1 0.00 95 1.0000 1.0000 3433 0.0000 0.0000 96 1 0.00 96 1.0000 1.0000 3437 0.0000 0.0000 97 1 0.00 97 1.0000 1.0000 3319 0.0000 0.0000 98 1 0.00 98 1.0000 1.0000 3461 0.0000 0.0000 99 1 0.00 99 1.0000 1.0000 3413 0.0000 0.0000 100 1 0.00 100 1.0000 1.0000 3408 0.0000 0.0000 101 1 0.00 101 1.0000 1.0000 3449 0.0000 0.0000 102 1 0.00 102 1.0000 1.0000 3407 0.0000 0.0000 103 1 0.00 103 1.0000 1.0000 3425 0.0000 0.0000 104 1 0.00 104 1.0000 1.0000 3393 0.0000 0.0000 105 1 0.00 105 1.0000 1.0000 3412 0.0000 0.0000 106 1 0.00 106 1.0000 1.0000 3366 0.0000 0.0000 107 1 0.00 107 1.0000 1.0000 3406 0.0000 0.0000 108 1 0.00 108 1.0000 1.0000 3351 0.0000 0.0000 109 1 0.00 109 1.0000 1.0000 3411 0.0000 0.0000 110 1 0.00 110 1.0000 1.0000 3384 0.0000 0.0000 111 1 0.00 111 1.0000 1.0000 3365 0.0000 0.0000 112 1 0.00 112 1.0000 1.0000 3404 0.0000 0.0000 113 1 0.00 113 1.0000 1.0000 3403 0.0000 0.0000 114 1 0.00 114 1.0000 1.0000 3455 0.0000 0.0000 115 1 0.00 115 1.0000 1.0000 3325 0.0000 0.0000 116 1 0.00 116 1.0000 1.0000 3438 0.0000 0.0000 117 1 0.00 117 1.0000 1.0000 3341 0.0000 0.0000 118 1 0.00 118 1.0000 1.0000 3409 0.0000 0.0000 119 1 0.00 119 1.0000 1.0000 3373 0.0000 0.0000 120 1 0.00 120 1.0000 1.0000 3383 0.0000 0.0000 121 1 0.00 121 1.0000 1.0000 3363 0.0000 0.0000 122 1 0.00 122 1.0000 1.0000 3390 0.0000 0.0000 123 1 0.00 123 1.0000 1.0000 3445 0.0000 0.0000 124 1 0.00 124 1.0000 1.0000 3308 0.0000 0.0000 125 1 0.00 125 1.0000 1.0000 3383 0.0000 0.0000 126 1 0.00 126 1.0000 1.0000 3381 0.0000 0.0000 127 1 0.00 127 1.0000 1.0000 3350 0.0000 0.0000 128 1 0.00 128 1.0000 1.0000 3358 0.0000 0.0000 129 1 0.00 129 1.0000 1.0000 3368 0.0000 0.0000 130 1 0.00 130 1.0000 1.0000 3393 0.0000 0.0000 131 1 0.00 131 1.0000 1.0000 3358 0.0000 0.0000 132 1 0.00 132 1.0000 1.0000 3409 0.0000 0.0000 133 1 0.00 133 1.0000 1.0000 3331 0.0000 0.0000 134 1 0.00 134 1.0000 1.0000 3403 0.0000 0.0000 135 1 0.00 135 1.0000 1.0000 3350 0.0000 0.0000 136 1 0.00 136 1.0000 1.0000 3324 0.0000 0.0000 137 1 0.00 137 1.0000 1.0000 3371 0.0000 0.0000 138 1 0.00 138 1.0000 1.0000 3309 0.0000 0.0000 139 1 0.00 139 1.0000 1.0000 3405 0.0000 0.0000 140 1 0.00 140 1.0000 1.0000 3303 0.0000 0.0000 141 1 0.00 141 1.0000 1.0000 3392 0.0000 0.0000 142 1 0.00 142 1.0000 1.0000 3291 0.0000 0.0000 143 1 0.00 143 1.0000 1.0000 3408 0.0000 0.0000 144 1 0.00 144 1.0000 1.0000 3316 0.0000 0.0000 145 1 0.00 145 1.0000 1.0000 3366 0.0000 0.0000 146 1 0.00 146 1.0000 1.0000 3360 0.0000 0.0000 147 1 0.00 147 1.0000 1.0000 3314 0.0000 0.0000 148 1 0.00 148 1.0000 1.0000 3343 0.0000 0.0000 149 1 0.00 149 1.0000 1.0000 3282 0.0000 0.0000 150 1 0.00 150 1.0000 1.0000 3320 0.0000 0.0000 151 1 0.00 151 1.0000 1.0000 3284 0.0000 0.0000 152 1 0.00 152 1.0000 1.0000 3274 0.0000 0.0000 153 1 0.00 153 1.0000 1.0000 3380 0.0000 0.0000 154 1 0.00 154 1.0000 1.0000 3341 0.0000 0.0000 155 1 0.00 155 1.0000 1.0000 3372 0.0000 0.0000 156 1 0.00 156 1.0000 1.0000 3306 0.0000 0.0000 157 1 0.00 157 1.0000 1.0000 3306 0.0000 0.0000 158 1 0.00 158 1.0000 1.0000 3304 0.0000 0.0000 159 1 0.00 159 1.0000 1.0000 3285 0.0000 0.0000 160 1 0.00 160 1.0000 1.0000 3258 0.0000 0.0000 161 1 0.00 161 1.0000 1.0000 3318 0.0000 0.0000 162 1 0.00 162 1.0000 1.0000 3296 0.0000 0.0000 163 1 0.00 163 1.0000 1.0000 3245 0.0000 0.0000 164 1 0.00 164 1.0000 1.0000 3333 0.0000 0.0000 165 1 0.00 165 1.0000 1.0000 3286 0.0000 0.0000 166 1 0.00 166 1.0000 1.0000 3258 0.0000 0.0000 167 1 0.00 167 1.0000 1.0000 3288 0.0000 0.0000 168 1 0.00 168 1.0000 1.0000 3275 0.0000 0.0000 169 1 0.00 169 1.0000 1.0000 3326 0.0000 0.0000 170 1 0.00 170 1.0000 1.0000 3160 0.0000 0.0000 171 1 0.00 171 1.0000 1.0000 3348 0.0000 0.0000 172 1 0.00 172 1.0000 1.0000 3185 0.0000 0.0000 173 1 0.00 173 1.0000 1.0000 3271 0.0000 0.0000 174 1 0.00 174 1.0000 1.0000 3228 0.0000 0.0000 175 1 0.00 175 1.0000 1.0000 3273 0.0000 0.0000 176 1 0.00 176 1.0000 1.0000 3249 0.0000 0.0000 177 1 0.00 177 1.0000 1.0000 3222 0.0000 0.0000 178 1 0.00 178 1.0000 1.0000 3215 0.0000 0.0000 179 1 0.00 179 1.0000 1.0000 3151 0.0000 0.0000 180 1 0.00 180 1.0000 1.0000 2541 0.0000 0.0000 $$ 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-) SmRmerge and SmMaxRes in table are smoothed over 5 batches $TABLE: Analysis against all Batches for all runs, NATIVE: $GRAPHS:Rmerge v Batch for all runs:N:1,13,6: :Cumulative %completeness & Anom%cmpl v Batch:N:1,10,9: :Maximum resolution limit, I/sigma > 1.0:A:1,14,11: :Imean & RMS Scatter:N:1,3,4: :Imean/RMS scatter:N:1,5: :Number of rejects:N:1,8: :Cumulative multiplicity:N:1,12: $$ N Batch Mn(I) RMSdev I/rms Rmerge Number Nrej Cm%poss AnoCmp MaxRes CMlplc SmRmerge SmMaxRes $$ $$ 1 1 4239.7 1216.0 3.49 0.082 4946 0 5.1 0.1 1.70 0.05 0.066 1.72 2 2 4213.6 807.3 5.22 0.064 6524 0 11.4 0.5 1.72 0.12 0.066 1.72 3 3 4031.6 702.1 5.74 0.064 6616 0 17.4 1.3 1.72 0.19 0.066 1.72 4 4 4030.6 714.7 5.64 0.060 6556 0 22.9 2.2 1.72 0.26 0.066 1.72 5 5 4294.8 755.7 5.68 0.061 6704 0 28.2 3.5 1.72 0.33 0.062 1.71 6 6 4212.8 694.1 6.07 0.061 6740 0 33.3 5.0 1.70 0.40 0.061 1.71 7 7 4369.5 786.4 5.56 0.061 6694 0 38.0 6.5 1.71 0.47 0.061 1.71 8 8 4330.7 733.2 5.91 0.060 6572 0 42.3 8.3 1.72 0.54 0.061 1.72 9 9 3833.4 584.6 6.56 0.062 6584 0 46.1 10.2 1.73 0.61 0.061 1.72 10 10 4348.3 738.3 5.89 0.059 6778 0 49.7 12.1 1.73 0.68 0.061 1.73 11 11 4434.2 799.2 5.55 0.061 6574 0 52.9 14.1 1.73 0.75 0.061 1.73 12 12 4129.5 773.8 5.34 0.064 6614 0 55.9 16.2 1.75 0.82 0.061 1.73 13 13 4699.4 834.7 5.63 0.060 6728 0 58.7 18.3 1.73 0.89 0.060 1.73 14 14 4037.4 598.3 6.75 0.058 6630 0 61.3 20.4 1.72 0.96 0.061 1.72 15 15 4223.4 688.1 6.14 0.060 6678 0 63.8 22.5 1.70 1.03 0.059 1.72 16 16 4139.8 636.5 6.50 0.056 6547 0 66.0 24.7 1.71 1.10 0.059 1.71 17 17 4319.2 782.9 5.52 0.059 6678 0 68.1 27.1 1.70 1.17 0.058 1.71 18 18 4552.5 641.9 7.09 0.055 6694 0 70.1 29.6 1.70 1.24 0.058 1.71 19 19 3837.4 567.1 6.77 0.061 6630 0 71.9 32.1 1.72 1.31 0.057 1.71 20 20 4312.5 648.3 6.65 0.057 6788 0 73.6 34.8 1.71 1.38 0.058 1.71 21 21 4587.0 751.2 6.11 0.057 6672 0 75.2 37.4 1.71 1.45 0.057 1.71 22 22 4214.5 667.4 6.31 0.055 6685 0 76.7 40.0 1.69 1.52 0.057 1.71 23 23 4770.9 774.3 6.16 0.055 6728 0 78.1 42.7 1.72 1.59 0.056 1.70 24 24 4443.8 745.5 5.96 0.057 6630 0 79.3 45.3 1.70 1.66 0.056 1.70 25 25 4294.3 783.9 5.48 0.056 6665 0 80.5 47.9 1.69 1.73 0.055 1.69 26 26 4514.5 720.6 6.26 0.052 6654 0 81.6 50.3 1.67 1.80 0.054 1.69 27 27 4524.9 673.8 6.72 0.050 6780 0 82.6 52.8 1.69 1.87 0.054 1.69 28 28 4364.5 720.3 6.06 0.053 6694 0 83.4 55.2 1.66 1.94 0.052 1.68 29 29 4266.8 556.4 7.67 0.051 6686 0 84.1 57.5 1.65 2.01 0.052 1.67 30 30 4496.4 744.3 6.04 0.053 6740 0 84.7 59.7 1.68 2.08 0.052 1.67 31 31 4534.7 761.1 5.96 0.051 6702 0 84.9 62.1 1.66 2.16 0.052 1.66 32 32 4155.3 523.8 7.93 0.050 6736 0 85.1 64.4 1.67 2.23 0.052 1.66 33 33 4466.1 685.6 6.51 0.053 6834 0 85.2 66.6 1.65 2.30 0.051 1.66 34 34 4314.7 604.7 7.14 0.050 6694 0 85.4 68.5 1.63 2.37 0.050 1.65 35 35 4132.7 600.5 6.88 0.049 6674 0 85.5 70.2 1.67 2.44 0.049 1.65 36 36 4829.2 666.7 7.24 0.046 6742 0 85.6 71.7 1.66 2.51 0.049 1.65 37 37 4267.0 583.1 7.32 0.047 6764 0 85.8 73.0 1.67 2.58 0.048 1.66 38 38 4793.4 879.2 5.45 0.048 6788 0 85.9 74.1 1.67 2.65 0.047 1.67 39 39 4564.1 553.7 8.24 0.046 6830 0 86.0 75.1 1.67 2.72 0.047 1.67 40 40 4688.2 720.7 6.51 0.048 6657 0 86.0 75.9 1.68 2.79 0.047 1.68 41 41 4490.2 604.5 7.43 0.045 6724 0 86.1 76.6 1.69 2.86 0.046 1.68 42 42 4499.0 562.1 8.00 0.044 6738 0 86.2 77.3 1.68 2.93 0.045 1.67 43 43 4477.2 640.8 6.99 0.043 6766 0 86.2 77.8 1.64 3.00 0.045 1.67 44 44 4692.4 771.8 6.08 0.045 6793 0 86.4 78.4 1.65 3.08 0.044 1.66 45 45 4514.9 553.9 8.15 0.042 6724 0 86.5 78.8 1.64 3.15 0.044 1.65 46 46 4588.8 623.9 7.35 0.044 6772 0 86.5 79.2 1.65 3.22 0.043 1.65 47 47 4550.6 665.0 6.84 0.043 6814 0 86.6 79.6 1.68 3.29 0.043 1.65 48 48 4253.5 497.8 8.54 0.043 6818 0 86.7 79.9 1.65 3.36 0.043 1.65 49 49 4306.1 615.4 7.00 0.044 6908 0 86.7 80.2 1.62 3.43 0.043 1.65 50 50 4553.5 595.0 7.65 0.041 6679 0 86.8 80.5 1.64 3.50 0.042 1.65 51 51 4372.0 460.8 9.49 0.041 6700 0 86.8 80.8 1.64 3.57 0.042 1.64 52 52 4629.3 743.3 6.23 0.042 6828 0 86.9 81.0 1.62 3.64 0.042 1.63 53 53 4249.3 530.5 8.01 0.041 6925 0 86.9 81.3 1.63 3.72 0.041 1.64 54 54 4108.1 467.0 8.80 0.042 6842 0 86.9 81.5 1.64 3.79 0.041 1.64 55 55 4392.9 516.5 8.50 0.040 6828 0 86.9 81.8 1.64 3.86 0.042 1.64 56 56 4208.8 683.3 6.16 0.044 6667 0 86.9 82.1 1.63 3.93 0.042 1.64 57 57 4285.7 472.3 9.07 0.041 6852 0 87.0 82.3 1.64 4.00 0.041 1.65 58 58 4412.0 460.3 9.58 0.040 6954 0 87.0 82.6 1.67 4.08 0.041 1.64 59 59 4384.3 739.0 5.93 0.040 6860 0 87.0 82.8 1.63 4.15 0.041 1.64 60 60 4227.4 519.1 8.14 0.043 6850 0 87.0 83.1 1.63 4.22 0.041 1.64 61 61 4204.0 510.1 8.24 0.041 6900 0 87.0 83.3 1.64 4.29 0.041 1.65 62 62 4663.6 643.0 7.25 0.042 6884 0 87.0 83.6 1.66 4.37 0.041 1.64 63 63 4439.9 595.7 7.45 0.038 6968 0 87.1 83.8 1.61 4.44 0.041 1.65 64 64 4345.2 452.1 9.61 0.039 6753 0 87.1 84.1 1.67 4.51 0.040 1.65 65 65 4329.7 496.4 8.72 0.041 6982 0 87.1 84.3 1.64 4.58 0.040 1.65 66 66 3834.9 436.4 8.79 0.042 6808 0 87.1 84.4 1.66 4.65 0.040 1.65 67 67 4223.1 444.1 9.51 0.039 6842 0 87.1 84.6 1.64 4.73 0.040 1.65 68 68 4046.3 533.5 7.58 0.041 6998 0 87.2 84.7 1.65 4.80 0.041 1.65 69 69 4356.4 563.0 7.74 0.041 6854 0 87.2 84.9 1.66 4.87 0.041 1.65 70 70 4269.6 517.0 8.26 0.043 6919 0 87.2 85.1 1.64 4.94 0.042 1.65 71 71 4005.6 561.7 7.13 0.044 6876 0 87.3 85.3 1.64 5.02 0.042 1.64 72 72 3881.5 443.3 8.76 0.041 6865 0 87.3 85.5 1.64 5.09 0.042 1.64 73 73 4326.2 548.1 7.89 0.041 7070 0 87.4 85.7 1.64 5.16 0.044 1.64 74 74 3695.0 749.1 4.93 0.048 6869 0 87.5 86.0 1.64 5.24 0.044 1.64 75 75 4112.1 523.5 7.86 0.043 6846 0 87.7 86.3 1.64 5.31 0.044 1.64 76 76 3970.6 644.4 6.16 0.044 6856 0 87.9 86.6 1.65 5.38 0.045 1.64 77 77 3914.7 633.6 6.18 0.047 6908 0 88.1 86.9 1.67 5.45 0.045 1.65 78 78 4347.4 570.9 7.62 0.042 6966 0 88.4 87.2 1.65 5.53 0.044 1.65 79 79 3715.8 449.2 8.27 0.044 6942 0 88.8 87.6 1.66 5.60 0.045 1.66 80 80 4025.9 575.5 7.00 0.046 6894 0 89.2 87.9 1.65 5.67 0.045 1.66 81 81 3983.7 526.3 7.57 0.046 6890 0 89.6 88.3 1.66 5.74 0.045 1.66 82 82 4073.4 548.2 7.43 0.045 6856 0 90.0 88.7 1.67 5.82 0.045 1.66 83 83 3836.5 540.0 7.10 0.044 6900 0 90.5 89.2 1.67 5.89 0.046 1.66 84 84 3800.6 509.2 7.46 0.047 6852 0 91.0 89.6 1.67 5.96 0.045 1.67 85 85 3918.2 470.3 8.33 0.045 6884 0 91.4 90.0 1.66 6.03 0.045 1.67 86 86 4106.4 575.3 7.14 0.046 6890 0 91.9 90.6 1.66 6.11 0.046 1.66 87 87 4040.1 634.0 6.37 0.048 7058 0 92.4 91.1 1.65 6.18 0.047 1.66 88 88 3830.7 567.2 6.75 0.050 6716 0 92.9 91.6 1.65 6.25 0.047 1.66 89 89 3736.1 474.7 7.87 0.046 6863 0 93.4 92.2 1.68 6.32 0.048 1.66 90 90 3869.3 536.8 7.21 0.049 6966 0 93.8 92.6 1.67 6.40 0.049 1.67 91 91 3708.9 527.3 7.03 0.051 6816 0 94.3 93.1 1.68 6.47 0.049 1.67 92 92 3767.5 589.6 6.39 0.049 6860 0 94.7 93.6 1.67 6.54 0.049 1.67 93 93 3730.5 491.6 7.59 0.050 6892 0 95.2 94.1 1.67 6.61 0.050 1.67 94 94 3832.7 830.9 4.61 0.052 6769 0 95.6 94.5 1.67 6.68 0.050 1.68 95 95 4139.8 629.8 6.57 0.049 6866 0 95.9 94.9 1.69 6.75 0.050 1.67 96 96 3763.6 577.1 6.52 0.051 6874 0 96.4 95.3 1.66 6.83 0.051 1.67 97 97 3879.0 814.1 4.77 0.051 6638 0 96.8 95.6 1.67 6.90 0.051 1.67 98 98 3570.1 610.3 5.85 0.050 6922 0 97.1 95.9 1.67 6.97 0.049 1.67 99 99 3824.7 504.7 7.58 0.047 6826 0 97.5 96.3 1.68 7.04 0.050 1.67 100 100 3825.5 636.5 6.01 0.053 6816 0 97.8 96.6 1.71 7.11 0.050 1.68 101 101 3789.4 571.9 6.63 0.050 6898 0 98.1 97.0 1.69 7.18 0.050 1.68 102 102 3714.7 596.9 6.22 0.050 6814 0 98.3 97.3 1.68 7.25 0.050 1.69 103 103 3727.3 574.1 6.49 0.051 6850 0 98.6 97.6 1.69 7.33 0.050 1.69 104 104 3722.4 672.4 5.54 0.048 6784 0 98.8 97.9 1.68 7.40 0.049 1.69 105 105 4018.1 559.4 7.18 0.048 6824 0 99.0 98.1 1.70 7.47 0.049 1.69 106 106 3898.5 630.9 6.18 0.050 6732 0 99.1 98.4 1.69 7.54 0.050 1.69 107 107 3534.7 565.2 6.25 0.052 6810 0 99.2 98.6 1.70 7.61 0.050 1.70 108 108 3781.9 616.3 6.14 0.050 6701 0 99.4 98.7 1.71 7.68 0.051 1.70 109 109 3697.6 892.2 4.14 0.052 6822 0 99.5 98.9 1.69 7.75 0.051 1.70 110 110 3954.9 528.2 7.49 0.048 6768 0 99.5 99.0 1.70 7.82 0.051 1.71 111 111 3538.9 472.6 7.49 0.050 6729 0 99.6 99.2 1.73 7.89 0.050 1.71 112 112 3657.2 487.3 7.50 0.048 6806 0 99.7 99.3 1.70 7.96 0.050 1.71 113 113 3793.8 557.3 6.81 0.049 6806 0 99.7 99.4 1.72 8.03 0.050 1.71 114 114 3375.9 542.5 6.22 0.053 6910 0 99.7 99.5 1.69 8.10 0.050 1.71 115 115 3703.1 513.6 7.21 0.050 6650 0 99.8 99.5 1.70 8.17 0.051 1.70 116 116 3451.7 598.6 5.77 0.055 6874 0 99.8 99.6 1.71 8.24 0.051 1.70 117 117 4016.0 594.8 6.75 0.048 6680 0 99.8 99.6 1.70 8.31 0.050 1.70 118 118 3664.4 501.7 7.30 0.047 6818 0 99.8 99.6 1.70 8.38 0.050 1.71 119 119 3411.0 508.6 6.71 0.051 6745 0 99.9 99.7 1.72 8.45 0.050 1.71 120 120 3625.1 496.6 7.30 0.050 6766 0 99.9 99.7 1.72 8.52 0.050 1.72 121 121 3286.1 508.9 6.46 0.055 6726 0 99.9 99.7 1.74 8.59 0.050 1.72 122 122 3742.8 440.7 8.49 0.048 6780 0 99.9 99.8 1.72 8.66 0.051 1.72 123 123 3454.9 447.1 7.73 0.051 6890 0 99.9 99.8 1.72 8.74 0.051 1.72 124 124 3312.2 460.5 7.19 0.051 6614 0 99.9 99.8 1.72 8.80 0.052 1.72 125 125 3598.1 820.7 4.38 0.056 6766 0 99.9 99.8 1.72 8.87 0.051 1.72 126 126 4037.8 583.8 6.92 0.051 6762 0 99.9 99.8 1.73 8.94 0.052 1.73 127 127 3708.4 498.7 7.44 0.051 6700 0 99.9 99.8 1.74 9.01 0.052 1.73 128 128 3520.3 487.8 7.22 0.050 6716 0 99.9 99.8 1.75 9.08 0.052 1.73 129 129 3483.4 451.4 7.72 0.051 6736 0 99.9 99.8 1.71 9.15 0.051 1.73 130 130 3692.4 485.2 7.61 0.051 6786 0 99.9 99.8 1.73 9.22 0.051 1.73 131 131 3855.2 569.5 6.77 0.052 6714 0 99.9 99.8 1.73 9.29 0.051 1.73 132 132 3727.1 494.3 7.54 0.051 6818 0 99.9 99.8 1.73 9.36 0.053 1.73 133 133 3432.1 771.8 4.45 0.058 6662 0 99.9 99.8 1.77 9.43 0.053 1.73 134 134 3669.5 540.4 6.79 0.053 6806 0 99.9 99.9 1.72 9.50 0.054 1.74 135 135 3606.1 591.2 6.10 0.053 6700 0 99.9 99.9 1.74 9.57 0.055 1.74 136 136 3215.0 514.5 6.25 0.058 6647 0 99.9 99.9 1.75 9.64 0.055 1.74 137 137 3569.6 546.6 6.53 0.054 6738 0 99.9 99.9 1.73 9.71 0.054 1.74 138 138 3534.5 501.2 7.05 0.052 6618 0 99.9 99.9 1.75 9.78 0.055 1.74 139 139 3379.3 553.7 6.10 0.057 6810 0 99.9 99.9 1.73 9.85 0.055 1.74 140 140 3628.4 539.2 6.73 0.053 6606 0 99.9 99.9 1.74 9.91 0.055 1.74 141 141 3435.5 486.1 7.07 0.057 6784 0 99.9 99.9 1.74 9.98 0.055 1.74 142 142 3698.5 591.4 6.25 0.055 6581 0 99.9 99.9 1.74 10.05 0.055 1.74 143 143 3551.4 514.1 6.91 0.054 6814 0 99.9 99.9 1.74 10.12 0.055 1.74 144 144 3540.9 554.6 6.38 0.056 6632 0 99.9 99.9 1.73 10.19 0.055 1.74 145 145 3812.8 538.8 7.08 0.055 6731 0 99.9 99.9 1.74 10.26 0.056 1.74 146 146 3727.2 560.2 6.65 0.058 6720 0 99.9 99.9 1.75 10.33 0.056 1.74 147 147 3849.9 531.2 7.25 0.055 6628 0 99.9 99.9 1.74 10.40 0.056 1.74 148 148 3639.5 562.3 6.47 0.058 6684 0 99.9 99.9 1.74 10.47 0.056 1.74 149 149 3759.9 528.5 7.11 0.055 6562 0 99.9 99.9 1.74 10.54 0.057 1.74 150 150 3693.0 553.4 6.67 0.057 6640 0 99.9 99.9 1.73 10.61 0.056 1.75 151 151 3806.0 537.3 7.08 0.057 6568 0 99.9 99.9 1.75 10.67 0.058 1.75 152 152 3654.3 564.8 6.47 0.061 6548 0 99.9 99.9 1.76 10.74 0.059 1.75 153 153 3339.8 580.6 5.75 0.064 6758 0 99.9 99.9 1.74 10.81 0.060 1.74 154 154 3568.1 590.2 6.05 0.063 6682 0 99.9 99.9 1.73 10.88 0.060 1.75 155 155 3699.6 493.4 7.50 0.057 6744 0 99.9 99.9 1.76 10.95 0.061 1.75 156 156 3944.4 710.3 5.55 0.062 6612 0 99.9 99.9 1.76 11.02 0.062 1.74 157 157 3497.4 570.6 6.13 0.064 6612 0 99.9 99.9 1.73 11.09 0.061 1.74 158 158 4109.4 656.9 6.26 0.058 6608 0 99.9 99.9 1.72 11.16 0.061 1.74 159 159 3408.4 553.1 6.16 0.064 6570 0 99.9 99.9 1.75 11.23 0.061 1.75 160 160 3969.3 613.7 6.47 0.059 6515 0 99.9 99.9 1.77 11.30 0.061 1.75 161 161 3885.4 695.9 5.58 0.062 6636 0 99.9 99.9 1.76 11.36 0.062 1.75 162 162 3622.6 662.3 5.47 0.068 6592 0 99.9 99.9 1.75 11.43 0.063 1.76 163 163 3777.2 669.9 5.64 0.064 6490 0 99.9 99.9 1.77 11.50 0.063 1.76 164 164 3880.8 763.6 5.08 0.064 6666 0 99.9 99.9 1.77 11.57 0.065 1.77 165 165 3952.4 862.4 4.58 0.066 6572 0 99.9 99.9 1.78 11.64 0.066 1.77 166 166 3873.5 716.5 5.41 0.067 6516 0 99.9 99.9 1.76 11.71 0.066 1.78 167 167 4092.7 789.9 5.18 0.067 6576 0 99.9 99.9 1.78 11.78 0.065 1.77 168 168 3861.2 657.5 5.87 0.063 6550 0 99.9 99.9 1.76 11.85 0.066 1.77 169 169 4013.5 683.2 5.87 0.064 6652 0 99.9 99.9 1.77 11.92 0.066 1.77 170 170 4075.9 845.1 4.82 0.070 6320 0 99.9 99.9 1.79 11.98 0.067 1.78 171 171 4173.4 892.4 4.68 0.069 6696 0 99.9 99.9 1.77 12.05 0.068 1.77 172 172 4073.8 927.9 4.39 0.073 6370 0 99.9 99.9 1.76 12.12 0.069 1.77 173 173 3911.0 801.4 4.88 0.068 6542 0 99.9 99.9 1.78 12.19 0.069 1.77 174 174 4326.1 835.7 5.18 0.067 6454 0 99.9 99.9 1.77 12.26 0.069 1.77 175 175 3744.8 784.5 4.77 0.070 6545 0 99.9 99.9 1.78 12.33 0.070 1.78 176 176 3731.0 704.1 5.30 0.073 6498 0 99.9 99.9 1.79 12.39 0.070 1.79 177 177 3689.0 718.1 5.14 0.072 6444 0 99.9 99.9 1.81 12.46 0.070 1.79 178 178 4090.8 777.8 5.26 0.068 6428 0 99.9 99.9 1.80 12.53 0.071 1.79 179 179 4158.0 845.3 4.92 0.072 6302 0 99.9 99.9 1.79 12.60 0.073 1.79 180 180 4520.4 1542.3 2.93 0.081 5082 0 99.9 99.9 1.78 12.65 0.073 1.79 $$ N Batch Mn(I) RMSdev I/rms Rmerge Number Nrej Cm%poss AnoCmp MaxRes CMlplc 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 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)), after rejecting 1 bins All scores are above the threshold, ie data extends to the maximum resolution of 1.51A Estimate of resolution limit for significant anomalous differences: Threshold (see ANALYSIS keyword): 0.15 Resolution limit determined from a curve fit to the function All scores are below the threshold, ie there is no significant anomalous signal $TABLE: Correlations CC(1/2) within dataset, NATIVE: $GRAPHS: CC(1/2) v resolution, max resolution 1.51, anom 0.00:0|0.438567x-0.367314|1:2,4,7,10,11: : RMS correlation ratio :0|0.438567x0|0.988863:2,6: : Rsplit :0|0.438567x0|0.894081:2,9: $$ N 1/d^2 Dmid CCanom Nanom RCRanom CC1/2 NCC1/2 Rsplit CCfit CCanomfit $$ $$ 1 0.0110 9.55 -0.367 373 0.683 0.999 660 0.018 1.000 -0.285 2 0.0329 5.51 -0.299 775 0.735 0.999 1090 0.016 1.000 -0.268 3 0.0548 4.27 -0.215 1034 0.804 0.999 1371 0.016 1.000 -0.252 4 0.0767 3.61 -0.337 1256 0.705 0.999 1592 0.018 1.000 -0.235 5 0.0987 3.18 -0.230 1466 0.793 0.999 1801 0.021 1.000 -0.218 6 0.1206 2.88 -0.152 1629 0.858 0.999 1965 0.023 1.000 -0.202 7 0.1425 2.65 -0.144 1798 0.865 0.999 2123 0.025 1.000 -0.185 8 0.1645 2.47 -0.132 1932 0.876 0.998 2281 0.026 0.999 -0.169 9 0.1864 2.32 -0.105 2067 0.900 0.998 2407 0.030 0.999 -0.152 10 0.2083 2.19 -0.099 2206 0.906 0.998 2549 0.038 0.998 -0.135 11 0.2302 2.08 -0.093 2324 0.912 0.997 2656 0.046 0.996 -0.119 12 0.2522 1.99 -0.046 2452 0.956 0.996 2770 0.056 0.994 -0.102 13 0.2741 1.91 -0.062 2569 0.940 0.991 2882 0.088 0.989 -0.086 14 0.2960 1.84 -0.047 2688 0.954 0.988 3004 0.104 0.982 -0.069 15 0.3180 1.77 -0.061 2793 0.941 0.973 3100 0.155 0.970 -0.052 16 0.3399 1.72 -0.035 2891 0.965 0.952 3188 0.230 0.950 -0.036 17 0.3618 1.66 -0.042 2991 0.959 0.925 3297 0.289 0.919 -0.019 18 0.3837 1.61 -0.049 3102 0.953 0.850 3397 0.412 0.870 -0.003 19 0.4057 1.57 -0.011 3171 0.989 0.808 3469 0.501 0.798 0.014 20 0.4276 1.53 -0.015 3210 0.985 0.630 3560 0.894 0.701 0.031 $$ Overall: -0.256 42727 0.771 0.999 49162 0.023 CCanom Nanom RCRanom CC1/2 NCC1/2 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 h k plane and of l axis weighted according to angle, w = [cos(angle) - cos(maxangle)]/[1 - cos(maxangle)], Directions for analysis: Plane d12: h k plane d3: l axis Eigenvalues of [B](orth) along principal axes : 2.062 2.062 -4.124 Difference between maximum and minimum anisotropic B (= 8 pi^2 U) 6.2 Estimated maximum resolution limits, d12: 1.51, d3: 1.57 Columns 'CCft' are values from curve-fitting as for overall analysis $TABLE: Anisotropy analysis of CC(1/2) and I/sd, NATIVE: $GRAPHS: Anisotropic CC(1/2) v resolution:0|0.438567x0|1:2,4,5,10,11: : Anisotropic Mn(I/sd) v resolution:0|0.438567x0|56.087:2,6,7: : Projected CC(1/2) v resolution:0|0.438567x0|1:2,8,9: $$ N 1/d^2 Dmid CC:d12 CC:d3 I/sd:d12 I/sd:d3 CCp1 CCp3 CCft:d12 CCft:d3 $$ $$ 1 0.0110 9.55 0.998 0.998 53.88 53.88 0.999 0.999 1.000 1.000 2 0.0329 5.51 0.999 0.999 51.67 41.47 1.000 1.000 1.000 1.000 3 0.0548 4.27 0.999 0.999 56.09 46.59 0.999 0.999 1.000 1.000 4 0.0767 3.61 0.999 0.998 54.39 44.61 0.999 0.999 1.000 1.000 5 0.0987 3.18 0.998 0.999 49.59 39.95 0.999 0.999 1.000 1.000 6 0.1206 2.88 0.999 0.998 44.65 36.59 0.999 0.999 1.000 0.999 7 0.1425 2.65 0.998 0.998 41.70 28.51 0.999 0.998 1.000 0.999 8 0.1645 2.47 0.997 0.999 39.80 27.05 0.998 0.997 0.999 0.997 9 0.1864 2.32 0.998 0.997 35.13 20.85 0.998 0.996 0.999 0.995 10 0.2083 2.19 0.998 0.996 30.25 17.07 0.998 0.990 0.998 0.991 11 0.2302 2.08 0.997 0.991 24.91 12.66 0.997 0.986 0.997 0.983 12 0.2522 1.99 0.997 0.992 19.70 8.95 0.996 0.958 0.995 0.969 13 0.2741 1.91 0.995 0.977 15.16 6.77 0.992 0.960 0.993 0.945 14 0.2960 1.84 0.993 0.974 11.53 3.81 0.988 0.894 0.988 0.904 15 0.3180 1.77 0.982 0.818 8.00 2.12 0.963 0.663 0.981 0.836 16 0.3399 1.72 0.979 0.663 5.85 1.57 0.962 0.594 0.969 0.734 17 0.3618 1.66 0.956 0.750 4.63 1.14 0.921 0.472 0.951 0.601 18 0.3837 1.61 0.908 0.301 3.64 0.69 0.872 0.228 0.923 0.450 19 0.4057 1.57 0.883 0.211 2.92 0.70 0.843 0.189 0.880 0.307 20 0.4276 1.53 0.744 0.383 2.06 0.16 0.717 0.549 0.819 0.194 $$ Overall: 0.999 0.999 22.42 20.65 0.999 0.999 0.0 0.0 CC:d12 CC:d3 I/sd:d12 I/sd:d3 CCp1 CCp3 CCft:d12 CCft:d3 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) All statistics in this table are relative to the overall mean I+/- (anomalous off) $TABLE: Analysis against resolution, NATIVE: $GRAPHS:I/sigma, Mean Mn(I)/sd(Mn(I)):0|0.438567x0|55.6673:2,13,14: :Rmerge, Rfull, Rmeas, Rpim v Resolution:0|0.438567x0|2.39593:2,4,5,6,7: :Average I, RMSdeviation and Sd:0|0.438567x0|37182:2,10,11,12: :Fractional bias:0|0.438567x0|1:2,15: $$ N 1/d^2 Dmid Rmrg Rfull Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias $$ $$ 1 0.0110 9.55 0.034 0.034 0.034 0.036 0.011 7580 37182 2632 2119 14.1 53.9 - 2 0.0329 5.51 0.034 0.034 0.034 0.036 0.011 11756 24415 1347 1409 18.1 51.7 - 3 0.0548 4.27 0.038 0.038 0.036 0.039 0.011 16331 36166 2245 2068 16.1 55.7 - 4 0.0767 3.61 0.042 0.042 0.038 0.044 0.012 19149 23482 1590 1365 14.8 53.6 - 5 0.0987 3.18 0.047 0.047 0.039 0.049 0.014 19538 12987 1016 783 12.8 47.1 - 6 0.1206 2.88 0.053 0.053 0.040 0.056 0.016 22893 6776 571 440 11.9 43.3 - 7 0.1425 2.65 0.057 0.057 0.041 0.059 0.017 26125 4046 358 290 11.3 38.7 - 8 0.1645 2.47 0.061 0.061 0.042 0.063 0.017 29415 2969 277 233 10.7 35.7 - 9 0.1864 2.32 0.071 0.071 0.042 0.074 0.021 29929 2103 223 192 9.4 29.8 - 10 0.2083 2.19 0.085 0.085 0.043 0.089 0.026 29325 1557 191 168 8.2 24.5 - 11 0.2302 2.08 0.108 0.108 0.044 0.113 0.032 32180 1073 160 148 6.7 20.4 - 12 0.2522 1.99 0.142 0.142 0.045 0.148 0.041 36063 644 124 128 5.2 15.6 - 13 0.2741 1.91 0.220 0.220 0.046 0.230 0.065 35456 421 127 116 3.3 11.6 - 14 0.2960 1.84 0.270 0.270 0.047 0.282 0.078 38562 242 88 102 2.7 8.1 - 15 0.3180 1.77 0.386 0.386 0.048 0.403 0.116 37272 149 78 95 1.9 5.5 - 16 0.3399 1.72 0.592 0.592 0.049 0.617 0.173 40186 102 87 95 1.2 4.0 - 17 0.3618 1.66 0.742 0.742 0.050 0.773 0.214 42700 71 70 91 1.0 3.0 - 18 0.3837 1.61 1.051 1.051 0.051 1.094 0.301 44555 53 74 91 0.7 2.3 - 19 0.4057 1.57 1.324 1.324 0.052 1.379 0.384 44315 44 76 97 0.6 1.7 - 20 0.4276 1.53 2.289 2.289 0.053 2.396 0.702 41249 32 99 105 0.3 1.1 - $$ Overall: 0.053 0.053 0.053 0.055 0.016 604579 4003 636 305 6.3 19.0 0.000 N 1/d^2 Dmid Rmrg Rfull Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias 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), NATIVE: $GRAPHS:Rmerge, Rmeas, Rpim v Resolution:0|0.438567x0|2.39593:2,4,5,8,9,10,11: $$ N 1/d^2 Dmid Rmrg RmrgOv Rcum RcumOv Rmeas RmeasOv Rpim RpimOv Nmeas $$ $$ 1 0.0110 9.55 0.034 0.034 0.034 0.034 0.037 0.036 0.014 0.011 7580 2 0.0329 5.51 0.034 0.034 0.034 0.034 0.037 0.036 0.014 0.011 11756 3 0.0548 4.27 0.037 0.038 0.036 0.036 0.040 0.039 0.015 0.011 16331 4 0.0767 3.61 0.041 0.042 0.037 0.038 0.045 0.044 0.017 0.012 19149 5 0.0987 3.18 0.045 0.047 0.038 0.039 0.050 0.049 0.020 0.014 19538 6 0.1206 2.88 0.052 0.053 0.039 0.040 0.056 0.056 0.022 0.016 22893 7 0.1425 2.65 0.055 0.057 0.040 0.041 0.060 0.059 0.023 0.017 26125 8 0.1645 2.47 0.059 0.061 0.041 0.042 0.064 0.063 0.024 0.017 29415 9 0.1864 2.32 0.069 0.071 0.042 0.042 0.075 0.074 0.029 0.021 29929 10 0.2083 2.19 0.083 0.085 0.042 0.043 0.090 0.089 0.036 0.026 29325 11 0.2302 2.08 0.104 0.108 0.043 0.044 0.113 0.113 0.045 0.032 32180 12 0.2522 1.99 0.138 0.142 0.044 0.045 0.149 0.148 0.057 0.041 36063 13 0.2741 1.91 0.213 0.220 0.045 0.046 0.232 0.230 0.091 0.065 35456 14 0.2960 1.84 0.262 0.270 0.046 0.047 0.284 0.282 0.109 0.078 38562 15 0.3180 1.77 0.373 0.386 0.047 0.048 0.407 0.403 0.161 0.116 37272 16 0.3399 1.72 0.571 0.592 0.048 0.049 0.620 0.617 0.241 0.173 40186 17 0.3618 1.66 0.715 0.742 0.049 0.050 0.775 0.773 0.296 0.214 42700 18 0.3837 1.61 1.014 1.051 0.050 0.051 1.098 1.094 0.419 0.301 44555 19 0.4057 1.57 1.270 1.324 0.051 0.052 1.378 1.379 0.532 0.384 44315 20 0.4276 1.53 2.185 2.289 0.052 0.053 2.394 2.396 0.969 0.702 41249 $$ Overall: 0.052 0.053 0.052 0.053 0.056 0.055 0.022 0.016 604579 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, NATIVE: $GRAPHS:Rmerge v Intensity:N:1,2,4,5: $$ Imax Rmrg Rcum Rmeas Rpim Nmeas AvI RMSdev sd I/RMS Mn(I/sd) FrcBias $$ $$ 896 0.408 0.408 0.426 0.120 412760 166 92 100 1.8 5.7 - 1897 0.092 0.255 0.097 0.028 48686 1332 154 149 8.6 30.3 - 3032 0.068 0.192 0.071 0.021 27798 2450 206 203 11.9 40.8 - 4343 0.060 0.159 0.063 0.018 18780 3682 276 267 13.4 46.7 - 5891 0.056 0.135 0.058 0.017 15691 5120 356 344 14.4 50.4 - 7791 0.054 0.119 0.056 0.016 12965 6845 459 438 14.9 53.8 - 10237 0.051 0.106 0.054 0.015 11428 9028 584 559 15.5 55.6 - 13679 0.049 0.095 0.051 0.015 11138 11914 737 718 16.2 57.5 - 19577 0.047 0.084 0.049 0.014 12176 16620 990 980 16.8 59.9 - 409082 0.036 0.053 0.037 0.011 33157 46515 2518 2644 18.5 61.4 - $$ Overall: 0.053 0.053 0.055 0.016 604579 4003 636 305 6.3 19.0 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 Multiplicity Mlplct is calculated only for measured reflections 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, NATIVE: $GRAPHS:Completeness v Resolution :N:2,7,8,10,11: :Multiplicity v Resolution:0|0.438567x0|13.1124:2,9,12: $$ N 1/d^2 Dmid Nmeas Nref Ncent %poss C%poss Mlplct AnoCmp AnoFrc AnoMlt $$ $$ 1 0.0110 9.55 7583 663 278 99.4 99.4 11.4 100.0 100.0 7.3 2 0.0329 5.51 11759 1093 286 100.0 99.8 10.8 100.0 100.0 6.0 3 0.0548 4.27 16331 1371 291 100.0 99.9 11.9 100.0 100.0 6.5 4 0.0767 3.61 19149 1592 286 99.9 99.9 12.0 99.9 100.0 6.4 5 0.0987 3.18 19538 1801 294 100.0 99.9 10.8 99.9 99.9 5.6 6 0.1206 2.88 22895 1967 287 100.0 99.9 11.6 100.0 100.0 6.0 7 0.1425 2.65 26126 2124 288 100.0 100.0 12.3 100.0 100.0 6.4 8 0.1645 2.47 29415 2281 288 100.0 100.0 12.9 100.0 100.0 6.6 9 0.1864 2.32 29929 2407 287 99.9 100.0 12.4 100.0 100.0 6.4 10 0.2083 2.19 29325 2549 289 100.0 100.0 11.5 100.0 100.0 5.7 11 0.2302 2.08 32181 2657 290 99.9 99.9 12.1 99.9 100.0 6.1 12 0.2522 1.99 36065 2772 285 99.9 99.9 13.0 99.9 100.0 6.6 13 0.2741 1.91 35456 2882 288 99.5 99.9 12.3 99.5 100.0 6.2 14 0.2960 1.84 38562 3004 292 100.0 99.9 12.8 100.0 100.0 6.5 15 0.3180 1.77 37272 3100 292 100.0 99.9 12.0 100.0 100.0 6.0 16 0.3399 1.72 40186 3188 278 100.0 99.9 12.6 100.0 100.0 6.3 17 0.3618 1.66 42701 3298 297 99.8 99.9 12.9 99.8 100.0 6.6 18 0.3837 1.61 44556 3398 283 100.0 99.9 13.1 100.0 100.0 6.6 19 0.4057 1.57 44315 3469 284 100.0 99.9 12.8 100.0 100.0 6.5 20 0.4276 1.53 41249 3560 294 99.7 99.9 11.6 99.7 100.0 5.8 $$ Overall: 604593 49176 5757 99.9 99.9 12.3 99.9 100.0 6.3 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 1.05 4.67 -0.0379 0.0 $TABLE: Run 1, standard deviation v. Intensity, NATIVE: $GRAPHS: Sigma(scatter/SD), within 5 sd:N:2,8: : Sigma(scatter/SD), within 5 sd, all and within 5 sd:N:2,5,8: Fulls, all Fulls, < 5 sd $$ Range Mn(I) NF MnF SdF NFc MnFc SdFc $$ $$ 1 167 412760 -0.00 0.88 412757 -0.00 0.88 2 1327 48686 0.03 1.05 48686 0.03 1.05 3 2428 27798 0.06 1.03 27798 0.06 1.03 4 3646 18780 0.07 1.05 18780 0.07 1.05 5 5070 15691 0.08 1.06 15691 0.08 1.06 6 6774 12965 0.08 1.07 12965 0.08 1.07 7 8929 11428 0.08 1.07 11428 0.08 1.07 8 11804 11138 0.08 1.05 11138 0.08 1.05 9 16451 12176 0.08 1.03 12176 0.08 1.03 10 47475 33157 0.06 0.87 33157 0.06 0.87 $$ Overall: 604579 0.02 0.93 604576 0.02 0.93 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 1, ~= 1.0 degrees $TABLE: Radiation damage analysis for run 1: $GRAPHS:Rcp v. batch:N:2,12,3: :Rcp v. batch, in shells:N:2,4,5,6,7,8,9,10,11: $$ N Batch CmPoss R1 R2 R3 R4 R5 R6 R7 R8 Rcp $$ $$ 1 1 0.051 - - - 0.154 0.436 0.175 0.360 0.445 0.071 2 2 0.114 0.098 0.039 0.100 0.154 0.212 0.393 0.496 0.668 0.098 3 3 0.174 0.084 0.076 0.098 0.126 0.201 0.430 0.622 0.760 0.102 4 4 0.229 0.085 0.064 0.091 0.120 0.216 0.438 0.586 0.755 0.095 5 5 0.282 0.072 0.063 0.095 0.116 0.191 0.432 0.645 0.794 0.090 6 6 0.333 0.066 0.065 0.087 0.113 0.208 0.410 0.630 0.808 0.087 7 7 0.380 0.066 0.064 0.086 0.114 0.202 0.404 0.613 0.812 0.087 8 8 0.423 0.061 0.066 0.081 0.113 0.209 0.411 0.606 0.801 0.084 9 9 0.461 0.057 0.062 0.080 0.114 0.204 0.398 0.620 0.807 0.082 10 10 0.497 0.056 0.061 0.079 0.113 0.205 0.385 0.625 0.804 0.080 11 11 0.529 0.055 0.062 0.081 0.114 0.204 0.379 0.629 0.813 0.080 12 12 0.559 0.054 0.064 0.082 0.114 0.204 0.379 0.631 0.806 0.080 13 13 0.587 0.053 0.065 0.082 0.115 0.205 0.376 0.632 0.791 0.080 14 14 0.613 0.052 0.065 0.082 0.115 0.204 0.369 0.625 0.788 0.080 15 15 0.638 0.051 0.064 0.082 0.113 0.208 0.364 0.612 0.784 0.079 16 16 0.660 0.051 0.063 0.082 0.115 0.207 0.366 0.606 0.773 0.078 17 17 0.681 0.051 0.064 0.083 0.114 0.204 0.363 0.605 0.773 0.078 18 18 0.701 0.051 0.064 0.083 0.114 0.198 0.356 0.601 0.772 0.078 19 19 0.719 0.050 0.064 0.083 0.112 0.197 0.355 0.597 0.769 0.077 20 20 0.736 0.049 0.065 0.084 0.112 0.194 0.350 0.590 0.767 0.077 21 21 0.752 0.049 0.064 0.084 0.112 0.193 0.346 0.588 0.766 0.076 22 22 0.767 0.048 0.063 0.083 0.112 0.192 0.342 0.587 0.770 0.075 23 23 0.781 0.048 0.064 0.083 0.111 0.190 0.340 0.586 0.768 0.075 24 24 0.793 0.049 0.064 0.083 0.110 0.190 0.336 0.584 0.767 0.075 25 25 0.805 0.049 0.063 0.083 0.110 0.188 0.331 0.583 0.765 0.074 26 26 0.816 0.049 0.063 0.083 0.110 0.187 0.327 0.579 0.760 0.074 27 27 0.826 0.049 0.062 0.083 0.109 0.186 0.324 0.578 0.759 0.073 28 28 0.834 0.049 0.062 0.082 0.108 0.185 0.324 0.574 0.760 0.073 29 29 0.841 0.049 0.062 0.082 0.108 0.185 0.324 0.570 0.757 0.073 30 30 0.847 0.049 0.062 0.082 0.107 0.183 0.323 0.565 0.755 0.072 31 31 0.849 0.049 0.062 0.081 0.106 0.181 0.321 0.560 0.751 0.072 32 32 0.851 0.049 0.062 0.082 0.106 0.180 0.319 0.557 0.746 0.072 33 33 0.852 0.049 0.062 0.082 0.105 0.179 0.318 0.555 0.745 0.072 34 34 0.854 0.049 0.062 0.082 0.105 0.178 0.318 0.549 0.743 0.072 35 35 0.855 0.049 0.062 0.082 0.105 0.177 0.317 0.546 0.743 0.072 36 36 0.856 0.049 0.061 0.082 0.105 0.176 0.314 0.545 0.742 0.071 37 37 0.858 0.049 0.062 0.082 0.105 0.176 0.314 0.542 0.743 0.071 38 38 0.859 0.048 0.061 0.081 0.104 0.175 0.314 0.543 0.744 0.071 39 39 0.860 0.048 0.061 0.081 0.104 0.174 0.313 0.540 0.746 0.071 40 40 0.860 0.048 0.061 0.081 0.103 0.173 0.312 0.540 0.746 0.070 41 41 0.861 0.048 0.061 0.081 0.103 0.172 0.313 0.540 0.745 0.070 42 42 0.862 0.048 0.061 0.081 0.103 0.171 0.312 0.543 0.746 0.070 43 43 0.862 0.047 0.060 0.080 0.103 0.171 0.311 0.543 0.745 0.070 44 44 0.864 0.048 0.060 0.080 0.102 0.171 0.311 0.542 0.746 0.070 45 45 0.865 0.047 0.060 0.080 0.102 0.171 0.310 0.539 0.746 0.069 46 46 0.865 0.047 0.059 0.080 0.102 0.171 0.309 0.539 0.746 0.069 47 47 0.866 0.047 0.059 0.080 0.101 0.171 0.309 0.539 0.746 0.069 48 48 0.867 0.047 0.059 0.080 0.101 0.170 0.308 0.538 0.747 0.069 49 49 0.867 0.047 0.059 0.080 0.101 0.169 0.307 0.537 0.748 0.068 50 50 0.868 0.046 0.058 0.079 0.100 0.168 0.306 0.536 0.749 0.068 51 51 0.868 0.046 0.058 0.079 0.100 0.168 0.307 0.537 0.749 0.068 52 52 0.869 0.046 0.058 0.079 0.100 0.167 0.306 0.537 0.749 0.068 53 53 0.869 0.046 0.058 0.079 0.100 0.167 0.305 0.536 0.750 0.067 54 54 0.869 0.046 0.058 0.078 0.099 0.166 0.304 0.535 0.749 0.067 55 55 0.869 0.045 0.057 0.078 0.099 0.165 0.303 0.535 0.748 0.067 56 56 0.869 0.045 0.057 0.078 0.099 0.165 0.303 0.535 0.746 0.067 57 57 0.870 0.045 0.057 0.077 0.099 0.164 0.303 0.534 0.745 0.067 58 58 0.870 0.045 0.057 0.077 0.098 0.164 0.302 0.532 0.744 0.067 59 59 0.870 0.045 0.057 0.077 0.097 0.164 0.301 0.532 0.744 0.066 60 60 0.870 0.045 0.057 0.077 0.097 0.163 0.300 0.531 0.744 0.066 61 61 0.870 0.045 0.057 0.076 0.097 0.162 0.300 0.531 0.743 0.066 62 62 0.870 0.045 0.057 0.076 0.097 0.162 0.299 0.531 0.744 0.066 63 63 0.871 0.044 0.056 0.076 0.096 0.162 0.299 0.532 0.744 0.066 64 64 0.871 0.044 0.056 0.076 0.096 0.162 0.299 0.531 0.744 0.066 65 65 0.871 0.044 0.056 0.076 0.096 0.162 0.299 0.531 0.743 0.066 66 66 0.871 0.044 0.056 0.076 0.096 0.161 0.298 0.530 0.743 0.065 67 67 0.871 0.044 0.056 0.076 0.095 0.161 0.297 0.528 0.742 0.065 68 68 0.872 0.044 0.056 0.076 0.095 0.160 0.297 0.528 0.742 0.065 69 69 0.872 0.044 0.056 0.075 0.095 0.160 0.297 0.529 0.742 0.065 70 70 0.872 0.044 0.056 0.075 0.095 0.160 0.296 0.529 0.742 0.065 71 71 0.873 0.044 0.056 0.075 0.094 0.160 0.296 0.528 0.742 0.065 72 72 0.873 0.044 0.056 0.075 0.094 0.159 0.295 0.527 0.742 0.065 73 73 0.874 0.043 0.056 0.075 0.094 0.159 0.295 0.527 0.741 0.065 74 74 0.875 0.044 0.056 0.075 0.094 0.158 0.295 0.526 0.740 0.065 75 75 0.877 0.043 0.056 0.075 0.094 0.158 0.295 0.525 0.740 0.065 76 76 0.879 0.043 0.056 0.075 0.094 0.158 0.295 0.525 0.739 0.065 77 77 0.881 0.044 0.055 0.075 0.094 0.158 0.294 0.524 0.738 0.065 78 78 0.884 0.044 0.055 0.074 0.093 0.157 0.295 0.524 0.738 0.065 79 79 0.888 0.044 0.055 0.074 0.093 0.157 0.294 0.524 0.737 0.065 80 80 0.892 0.044 0.055 0.074 0.093 0.157 0.294 0.523 0.736 0.065 81 81 0.896 0.044 0.055 0.074 0.093 0.157 0.294 0.523 0.736 0.065 82 82 0.900 0.044 0.055 0.074 0.093 0.157 0.295 0.524 0.737 0.065 83 83 0.905 0.044 0.055 0.074 0.093 0.157 0.295 0.524 0.738 0.065 84 84 0.910 0.044 0.055 0.074 0.093 0.157 0.295 0.525 0.738 0.065 85 85 0.914 0.044 0.055 0.074 0.093 0.157 0.295 0.524 0.738 0.065 86 86 0.919 0.044 0.055 0.074 0.093 0.157 0.295 0.524 0.738 0.065 87 87 0.924 0.044 0.055 0.074 0.093 0.157 0.295 0.525 0.738 0.065 88 88 0.929 0.044 0.055 0.074 0.093 0.157 0.295 0.525 0.737 0.065 89 89 0.934 0.044 0.055 0.074 0.093 0.157 0.295 0.525 0.738 0.065 90 90 0.938 0.044 0.055 0.073 0.093 0.156 0.295 0.526 0.738 0.065 91 91 0.943 0.044 0.055 0.073 0.093 0.157 0.295 0.526 0.739 0.065 92 92 0.947 0.044 0.055 0.073 0.093 0.157 0.295 0.526 0.739 0.065 93 93 0.952 0.044 0.055 0.073 0.093 0.157 0.295 0.527 0.739 0.065 94 94 0.956 0.044 0.055 0.073 0.093 0.157 0.296 0.527 0.739 0.065 95 95 0.959 0.044 0.055 0.073 0.093 0.157 0.296 0.528 0.739 0.065 96 96 0.964 0.045 0.055 0.073 0.092 0.157 0.297 0.528 0.739 0.065 97 97 0.968 0.045 0.055 0.073 0.093 0.157 0.297 0.528 0.739 0.065 98 98 0.971 0.045 0.055 0.073 0.093 0.157 0.297 0.528 0.739 0.065 99 99 0.975 0.045 0.055 0.073 0.093 0.157 0.297 0.528 0.739 0.065 100 100 0.978 0.045 0.056 0.073 0.093 0.157 0.297 0.529 0.740 0.065 101 101 0.981 0.045 0.056 0.073 0.093 0.157 0.298 0.529 0.741 0.065 102 102 0.983 0.045 0.056 0.073 0.093 0.157 0.298 0.530 0.741 0.065 103 103 0.986 0.045 0.056 0.073 0.093 0.157 0.298 0.530 0.742 0.066 104 104 0.988 0.045 0.056 0.073 0.093 0.157 0.299 0.531 0.743 0.066 105 105 0.990 0.045 0.056 0.073 0.093 0.157 0.299 0.533 0.744 0.066 106 106 0.991 0.045 0.056 0.073 0.093 0.157 0.299 0.534 0.744 0.066 107 107 0.992 0.045 0.056 0.073 0.093 0.157 0.299 0.535 0.745 0.066 108 108 0.994 0.045 0.056 0.073 0.093 0.157 0.299 0.536 0.746 0.066 109 109 0.995 0.045 0.056 0.073 0.093 0.158 0.300 0.537 0.747 0.066 110 110 0.995 0.045 0.056 0.073 0.093 0.158 0.300 0.537 0.747 0.066 111 111 0.996 0.045 0.056 0.073 0.093 0.158 0.300 0.538 0.748 0.066 112 112 0.997 0.045 0.056 0.073 0.093 0.158 0.301 0.539 0.748 0.066 113 113 0.997 0.045 0.056 0.073 0.093 0.158 0.301 0.540 0.749 0.066 114 114 0.997 0.045 0.056 0.073 0.093 0.159 0.302 0.540 0.750 0.066 115 115 0.998 0.045 0.056 0.073 0.093 0.159 0.303 0.540 0.750 0.066 116 116 0.998 0.045 0.056 0.073 0.093 0.159 0.303 0.541 0.751 0.066 117 117 0.998 0.045 0.056 0.073 0.093 0.159 0.304 0.542 0.752 0.066 118 118 0.998 0.045 0.056 0.073 0.093 0.160 0.304 0.543 0.753 0.066 119 119 0.999 0.045 0.056 0.073 0.093 0.160 0.305 0.544 0.753 0.066 120 120 0.999 0.045 0.056 0.073 0.094 0.160 0.305 0.544 0.754 0.066 121 121 0.999 0.045 0.056 0.073 0.094 0.160 0.306 0.545 0.755 0.066 122 122 0.999 0.045 0.056 0.073 0.094 0.160 0.307 0.547 0.756 0.066 123 123 0.999 0.045 0.056 0.073 0.094 0.161 0.307 0.548 0.756 0.066 124 124 0.999 0.045 0.056 0.073 0.094 0.161 0.308 0.549 0.757 0.066 125 125 0.999 0.045 0.056 0.073 0.094 0.161 0.308 0.549 0.758 0.066 126 126 0.999 0.046 0.056 0.073 0.094 0.161 0.309 0.551 0.758 0.067 127 127 0.999 0.046 0.056 0.073 0.094 0.162 0.310 0.552 0.759 0.067 128 128 0.999 0.046 0.056 0.073 0.094 0.162 0.310 0.553 0.759 0.067 129 129 0.999 0.046 0.056 0.073 0.094 0.162 0.311 0.554 0.761 0.067 130 130 0.999 0.046 0.056 0.073 0.095 0.163 0.311 0.555 0.761 0.067 131 131 0.999 0.046 0.056 0.073 0.095 0.163 0.312 0.556 0.762 0.067 132 132 0.999 0.046 0.056 0.073 0.095 0.163 0.313 0.557 0.763 0.067 133 133 0.999 0.046 0.056 0.073 0.095 0.164 0.314 0.559 0.763 0.067 134 134 0.999 0.046 0.056 0.073 0.095 0.164 0.315 0.560 0.764 0.067 135 135 0.999 0.046 0.056 0.073 0.095 0.165 0.315 0.561 0.765 0.067 136 136 0.999 0.046 0.056 0.073 0.095 0.165 0.316 0.562 0.766 0.067 137 137 0.999 0.046 0.057 0.073 0.096 0.165 0.317 0.563 0.767 0.067 138 138 0.999 0.046 0.057 0.073 0.096 0.166 0.318 0.565 0.767 0.067 139 139 0.999 0.046 0.057 0.074 0.096 0.166 0.318 0.566 0.768 0.068 140 140 0.999 0.046 0.057 0.074 0.096 0.166 0.319 0.568 0.769 0.068 141 141 0.999 0.046 0.057 0.074 0.096 0.166 0.320 0.569 0.769 0.068 142 142 0.999 0.046 0.057 0.074 0.096 0.167 0.321 0.570 0.770 0.068 143 143 0.999 0.046 0.057 0.074 0.096 0.167 0.322 0.572 0.771 0.068 144 144 0.999 0.046 0.057 0.074 0.097 0.167 0.322 0.573 0.772 0.068 145 145 0.999 0.046 0.057 0.074 0.097 0.167 0.323 0.574 0.773 0.068 146 146 0.999 0.046 0.057 0.074 0.097 0.168 0.323 0.576 0.774 0.068 147 147 0.999 0.046 0.057 0.074 0.097 0.168 0.324 0.577 0.774 0.068 148 148 0.999 0.047 0.057 0.074 0.097 0.169 0.325 0.578 0.775 0.068 149 149 0.999 0.047 0.058 0.074 0.097 0.169 0.326 0.579 0.776 0.069 150 150 0.999 0.047 0.058 0.075 0.098 0.169 0.327 0.580 0.777 0.069 151 151 0.999 0.047 0.058 0.075 0.098 0.170 0.327 0.581 0.778 0.069 152 152 0.999 0.047 0.058 0.075 0.098 0.170 0.328 0.582 0.778 0.069 153 153 0.999 0.047 0.058 0.075 0.098 0.171 0.329 0.583 0.779 0.069 154 154 0.999 0.047 0.058 0.075 0.098 0.171 0.330 0.584 0.780 0.069 155 155 0.999 0.047 0.058 0.075 0.099 0.172 0.331 0.585 0.780 0.069 156 156 0.999 0.047 0.058 0.075 0.099 0.172 0.332 0.586 0.781 0.069 157 157 0.999 0.047 0.058 0.076 0.099 0.173 0.333 0.587 0.781 0.070 158 158 0.999 0.047 0.058 0.076 0.099 0.173 0.334 0.588 0.782 0.070 159 159 0.999 0.048 0.059 0.076 0.099 0.174 0.335 0.589 0.782 0.070 160 160 0.999 0.048 0.059 0.076 0.100 0.174 0.335 0.590 0.783 0.070 161 161 0.999 0.048 0.059 0.076 0.100 0.175 0.336 0.591 0.784 0.070 162 162 0.999 0.048 0.059 0.076 0.100 0.175 0.337 0.592 0.784 0.070 163 163 0.999 0.048 0.059 0.076 0.100 0.175 0.338 0.593 0.785 0.070 164 164 0.999 0.048 0.059 0.077 0.101 0.176 0.339 0.594 0.786 0.071 165 165 0.999 0.048 0.059 0.077 0.101 0.177 0.340 0.595 0.787 0.071 166 166 0.999 0.048 0.059 0.077 0.101 0.177 0.341 0.596 0.788 0.071 167 167 0.999 0.048 0.059 0.077 0.101 0.178 0.342 0.597 0.789 0.071 168 168 0.999 0.048 0.059 0.077 0.101 0.178 0.343 0.598 0.790 0.071 169 169 0.999 0.049 0.060 0.077 0.102 0.179 0.344 0.599 0.791 0.071 170 170 0.999 0.049 0.060 0.077 0.102 0.179 0.345 0.600 0.792 0.071 171 171 0.999 0.049 0.060 0.078 0.102 0.180 0.346 0.602 0.792 0.072 172 172 0.999 0.049 0.060 0.078 0.103 0.180 0.347 0.603 0.793 0.072 173 173 0.999 0.049 0.060 0.078 0.103 0.181 0.348 0.605 0.794 0.072 174 174 0.999 0.049 0.060 0.078 0.103 0.182 0.350 0.606 0.794 0.072 175 175 0.999 0.049 0.060 0.078 0.103 0.182 0.351 0.607 0.795 0.072 176 176 0.999 0.049 0.060 0.078 0.104 0.183 0.352 0.608 0.795 0.072 177 177 0.999 0.049 0.061 0.078 0.104 0.184 0.353 0.609 0.796 0.072 178 178 0.999 0.050 0.061 0.079 0.104 0.184 0.354 0.610 0.797 0.073 179 179 0.999 0.050 0.061 0.079 0.105 0.186 0.357 0.612 0.798 0.073 $$ ============================================================== $TEXT:Result: $$ $$ Summary data for Project: AUTOMATIC Crystal: DEFAULT Dataset: NATIVE Overall InnerShell OuterShell Low resolution limit 37.15 37.15 1.55 High resolution limit 1.51 6.75 1.51 Rmerge (within I+/I-) 0.052 0.034 2.185 Rmerge (all I+ and I-) 0.053 0.034 2.289 Rmeas (within I+/I-) 0.056 0.037 2.394 Rmeas (all I+ & I-) 0.055 0.036 2.396 Rpim (within I+/I-) 0.022 0.014 0.969 Rpim (all I+ & I-) 0.016 0.011 0.702 Rmerge in top intensity bin 0.036 - - Total number of observations 604593 7583 41249 Total number unique 49176 663 3560 Mean((I)/sd(I)) 19.0 53.9 1.1 Mn(I) half-set correlation CC(1/2) 0.999 0.999 0.630 Completeness 99.9 99.4 99.7 Multiplicity 12.3 11.4 11.6 Anomalous completeness 99.9 100.0 99.7 Anomalous multiplicity 6.3 7.3 5.8 DelAnom correlation between half-sets -0.256 -0.367 -0.015 Mid-Slope of Anom Normal Probability 0.827 - - No significant anomalous signal Estimates of resolution limits: overall from half-dataset correlation CC(1/2) > 0.30: limit = 1.51A == maximum resolution from Mn(I/sd) > 1.50: limit = 1.55A from Mn(I/sd) > 2.00: limit = 1.59A Estimates of resolution limits in reciprocal lattice directions: Along h k plane from half-dataset correlation CC(1/2) > 0.30: limit = 1.51A == maximum resolution from Mn(I/sd) > 1.50: limit = 1.51A == maximum resolution Along l axis from half-dataset correlation CC(1/2) > 0.30: limit = 1.57A from Mn(I/sd) > 1.50: limit = 1.71A Anisotropic deltaB (i.e. range of principal components), A^2: 6.19 Average unit cell: 74.29 74.29 110.37 90.00 90.00 90.00 Space group: P 43 2 2 Average mosaicity: 0.00 Minimum and maximum SD correction factors: Fulls 0.75 2.48 Partials 0.00 0.00 Anomalous flag switched OFF in input, anomalous signal is weak $$ ============================================================== ==== Writing merged data for dataset AUTOMATIC/DEFAULT/NATIVE to file /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_scaled.mtz Number of reflections written 49176 maximum resolution 1.510 ==== Writing unmerged data for dataset AUTOMATIC/DEFAULT/NATIVE to file /Users/jfraser/METHODS_XIA2/adp/DEFAULT/scale/AUTOMATIC_DEFAULT_scaled_unmerged.mtz * Title: From XDS file SCALED_NATIVE_SWEEP1.HKL, XDS run on 8-Nov-2017 from ima * Base dataset: 0 HKL_base HKL_base HKL_base * Number of Datasets = 1 * Dataset ID, project/crystal/dataset names, cell dimensions, wavelength: 1 AUTOMATIC DEFAULT NATIVE 74.2900 74.2900 110.3700 90.0000 90.0000 90.0000 1.11583 * Number of Columns = 13 * Number of Reflections = 604593 * Missing value set to NaN in input mtz file * Number of Batches = 180 * Column Labels : H K L M/ISYM BATCH I SIGI SCALEUSED SIGSCALEUSED NPART XDET YDET ROT * Column Types : H H H Y B J Q R R I R R R * Associated datasets : 0 0 0 0 0 0 0 0 0 0 0 0 0 * Cell Dimensions : (obsolete - refer to dataset cell dimensions above) 74.2900 74.2900 110.3700 90.0000 90.0000 90.0000 * Resolution Range : 0.00072 0.43857 ( 37.145 - 1.510 A ) * Sort Order : 1 2 3 4 5 * Space group = 'P 43 2 2' (number 95) (spacegroup is known) Number of observations written = 604593 Number of multiple (overlapped) observations written = 0 $TEXT:Reference: $$ 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: 25.84 secs, elapsed time: 27.0 secs # command line: # aimless 'hklin' 'AUTOMATIC_DEFAULT_sorted.mtz' 'hklout' 'AUTOMATIC_DEFAULT_scaled.mtz'