SAINT V8.38A saint XR6Rwg.slm /BATCH /CONFIG:XR6Rwg.ini /NOPROMPT /PLAIN /PRIORITY:4 /SOCKET:& 2000 /THREADS:1 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 1351 Total topped/rescanned pixels: 30077 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 9569 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 0* Spots outside active detector area: 1396* Outside frame limits: 200* Spots exceeding frame queue size: 40* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 929* Spots with too many spot components: 0* Spots with large Lorentz factor: 0* Spots with too much missing I: 0* Spots with too few BG pixels: 0* Spots below I/sigma threshold: 0* Spots left in Write-Behind Cache: 0* Spots with unwanted components: 0* Total unwanted components: 0* Good spots written: 6993 Total spot components written: 6993 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 6993 Twin overlaps written: 0 Average Intensity: 368490.1 Average I/sigma: 136.83 % over "strong" threshold: 94.57 % less than 2 sigma: 0.69 % which spanned more than 1 frame: 94.35 Average X,Y,Z positional errors: 0.01 -0.06 -0.03 RMS X,Y,Z positional errors: 0.43 0.43 0.22 % X,Y,Z more than 0.5 pixel: 5.53 10.11 3.37 % X,Y,Z more than 1.0 pixel: 1.64 2.33 0.59 Avg % profile volume populated: 98.25 Avg % profile volume integrated: 25.57 Avg % profile missing I: 1.58 Avg % profile missing volume: 1.75 Avg % volume overlap in H,K,L: 0.00 0.00 0.00 Percent of profile used in X,Y,Z: 100.00 100.00 88.89 Max % intensity on XYZ boundaries: 26.24 42.69 3.45 Average spot-shape correlation: 0.798 RMS spot-shape correlation: 0.808 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.195 0.192 29 1.0 2.0 0.367 0.149 19 2.0 4.0 0.543 0.185 53 4.0 8.0 0.698 0.113 167 8.0 16.0 0.774 0.115 374 16.0 32.0 0.799 0.104 717 32.0 64.0 0.807 0.107 1006 64.0 128.0 0.811 0.101 1861 128.0 256.0 0.829 0.100 2767 Write-behind Cache Diagnostics Entered in Write-Behind Cache: 0 Removed from WBC: 0 Partial overlaps from WBC: 0 Exceeding queue size from WBC: 0 With > 12 components from WBC: 0 Global Sums for Filtering Based on Spot Shape Number of spots read: 6993 LS-fit intensities scaled: 303 Full overlaps included in above: 0 Rejected due to poor spot shape: 31 Unwritable (I, sigma too large): 0 Number written: 6962 Sorting Reflection File ============================== 06/01/2021 10:01:05 Integration of xray072 Merging input files 1 /smb/isengard/data/xray72/work/xray072_01.raw 2 /smb/isengard/data/xray72/work/xray072_01A.raw 3 /smb/isengard/data/xray72/work/xray072_02.raw 4 /smb/isengard/data/xray72/work/xray072_03.raw 5 /smb/isengard/data/xray72/work/xray072_04.raw 6 /smb/isengard/data/xray72/work/xray072_05.raw 7 /smb/isengard/data/xray72/work/xray072_06.raw 8 /smb/isengard/data/xray72/work/xray072_07.raw 9 /smb/isengard/data/xray72/work/xray072_08.raw 10 /smb/isengard/data/xray72/work/xray072_09.raw 11 /smb/isengard/data/xray72/work/xray072_10.raw 12 /smb/isengard/data/xray72/work/xray072_11.raw 13 /smb/isengard/data/xray72/work/xray072_12.raw Merging to output file: /smb/isengard/data/xray72/work/xray072_0m.raw 500 spot components in 500 spots read from file 1--/smb/isengard/data/xray72/work/xray072_01.raw 531 spot components in 531 spots read from file 2--/smb/isengard/data/xray72/work/xray072_01A.raw 444 spot components in 444 spots read from file 3--/smb/isengard/data/xray72/work/xray072_02.raw 825 spot components in 825 spots read from file 4--/smb/isengard/data/xray72/work/xray072_03.raw 478 spot components in 478 spots read from file 5--/smb/isengard/data/xray72/work/xray072_04.raw 456 spot components in 456 spots read from file 6--/smb/isengard/data/xray72/work/xray072_05.raw 496 spot components in 496 spots read from file 7--/smb/isengard/data/xray72/work/xray072_06.raw 466 spot components in 466 spots read from file 8--/smb/isengard/data/xray72/work/xray072_07.raw 1033 spot components in 1033 spots read from file 9--/smb/isengard/data/xray72/work/xray072_08.raw 344 spot components in 344 spots read from file 10--/smb/isengard/data/xray72/work/xray072_09.raw 371 spot components in 371 spots read from file 11--/smb/isengard/data/xray72/work/xray072_10.raw 666 spot components in 666 spots read from file 12--/smb/isengard/data/xray72/work/xray072_11.raw 352 spot components in 352 spots read from file 13--/smb/isengard/data/xray72/work/xray072_12.raw 6962 spot components in 6962 spots written to file /smb/isengard/data/xray72/work/xray072_0m.raw Computing Reflection File Statistics ========== 06/01/2021 10:01:06 Integration of xray072 ................................................................................... Statistics for reflections in xray072_0m.raw File is in BrukerAXS area detector ASCII format Number of lines read (incl comments) = 6962 Number of reflection records read = 6962 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 6962 Number of spot components used = 6962 ................................................................................... Integration of xray072 Statistics for sample 1 of 1 in xray072_0m.raw Lattice: P (Primitive) Point group "2/m(B-unique)", #3 (internal number) 4 symmetry operators 1 0 0 -1 0 0 -1 0 0 1 0 0 0 1 0 0 1 0 0-1 0 0-1 0 0 0 1 0 0-1 0 0-1 0 0 1 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Cell constants are constrained so that consistent sin(theta) is computed for symmetry equivalents. Components in the sample map (* marks current component) Component Wanted A B C Alpha Beta Gamma PointGp Constraints 1.1(1)* Y 8.086 7.054 8.215 90.000 103.051 90.000 2/mB Monoclinic B-uniq Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 73 58 59 73 2.7 392086.28 80.83 10.69 0.367 0.139 45.2 0.320 0.294 0.64 .95-.15-.06 1.8 .74 .32 32.000 115 79 82 114 4.3 405607.71 78.40 10.67 0.369 0.009 42.7 0.321 0.279 0.54 .34-.19-.01 1.2 1.1 .26 64.000 171 116 121 171 2.3 524600.26 118.06 10.82 0.416 0.043 64.2 0.374 0.296 0.57 .16 .02-.05 .51 .49 .22 96.000 253 159 165 253 0.8 413851.92 118.40 10.95 0.468 0.033 53.0 0.452 0.313 0.56 .08 .02-.02 .37 .45 .24 128.000 397 199 205 396 0.8 416123.86 128.07 11.43 0.427 0.057 50.8 0.395 0.258 0.48 .02-.05-.02 .24 .38 .22 160.000 593 250 263 593 0.3 484864.40 161.45 12.12 0.477 0.004 61.0 0.457 0.278 0.48 .04-.06-.02 .16 .29 .21 192.000 904 337 354 904 0.3 409087.05 174.11 13.40 0.358 -0.032 47.3 0.356 0.228 0.47 .06-.06-.04 .13 .28 .21 224.000 1155 256 273 1155 0.3 387301.64 176.05 14.60 0.337 -0.084 42.4 0.306 0.362 0.60 .09-.08-.03 .13 .25 .19 256.000 1080 332 353 1079 0.4 302598.53 157.72 14.81 0.337 -0.029 34.8 0.331 0.303 0.52-.10-.10-.04 .17 .37 .20 288.000 844 289 305 843 0.6 257256.88 138.19 13.64 0.455 -0.018 33.4 0.444 0.302 0.50-.06-.07-.03 .16 .30 .19 320.000 544 249 263 542 0.4 288787.77 121.62 12.50 0.616 -0.004 38.5 0.552 0.459 0.64-.02-.07-.03 .31 .55 .21 352.000 360 207 220 355 0.3 410654.78 120.19 11.55 0.521 0.198 32.9 0.496 0.325 0.66 .01-.04-.02 .29 .36 .27 384.000 223 144 157 215 1.8 319964.57 91.27 11.17 0.572 0.005456.7 0.560 0.401 0.56-.03-.02-.01 .50 .52 .21 416.000 143 91 116 125 1.4 352604.77 78.75 10.93 0.466 0.124 32.3 0.460 0.219 0.45-.08 .02-.03 .73 .61 .29 448.000 81 62 66 81 4.9 547164.43 72.12 10.76 0.462 0.130 35.8 0.449 0.406 0.86-.35-.05-.03 1.3 1.0 .33 480.000 26 22 24 24 7.7 455551.89 57.82 10.72 0.331 -0.038 29.2 0.349 0.230 0.39-1.9-.06 .03 3.4 2.1 .43 512.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Det Y # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 273 221 225 272 1.8 391944.64 133.82 10.97 0.469 -0.091 50.4 0.441 0.270 0.55-.04 .06-.00 .86 .83 .31 32.000 470 338 348 469 0.6 443252.70 148.20 11.29 0.381 0.034 49.2 0.351 0.289 0.61-.04-.05-.02 .41 .45 .26 64.000 660 444 457 658 0.3 406159.52 146.49 12.01 0.429 -0.036 46.6 0.394 0.272 0.51-.01-.10-.04 .38 .35 .23 96.000 892 504 518 891 0.7 348274.69 135.20 13.05 0.399 -0.034 40.4 0.387 0.238 0.49 .03-.09-.04 .33 .27 .20 128.000 1094 618 644 1086 0.5 298000.81 130.57 14.33 0.414 -0.029 37.3 0.389 0.268 0.49 .03-.08-.05 .33 .22 .17 160.000 1100 585 624 1092 0.5 311313.63 130.46 14.73 0.374 0.016 37.1 0.363 0.233 0.52 .02-.05-.05 .19 .20 .18 192.000 927 508 555 917 0.4 353537.88 132.47 13.82 0.444 0.024 41.1 0.423 0.241 0.49 .03-.02-.03 .20 .23 .17 224.000 690 433 477 685 1.2 405414.79 139.69 12.56 0.460 0.022174.0 0.461 0.259 0.52 .02-.03-.01 .26 .32 .20 256.000 448 317 341 448 1.1 441123.70 145.47 11.65 0.456 -0.004 54.7 0.423 0.302 0.52 .03-.03 .00 .50 .46 .22 288.000 297 216 227 295 0.7 505266.86 140.20 11.20 0.409 0.076 48.1 0.379 0.295 0.57 .03-.06 .01 .60 .60 .30 320.000 111 99 103 110 2.7 438663.20 129.73 11.04 0.380 0.048 42.7 0.366 0.361 0.91-.21-.74-.06 1.7 2.0 .48 352.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 384.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 416.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 448.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 480.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 512.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Det R # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 233 173 184 233 0.9 392260.15 173.25 13.09 0.424 -0.113 44.1 0.407 0.201 0.42-.02-.03-.01 .16 .28 .19 30.000 727 375 408 726 0.4 357805.61 169.01 13.82 0.375 -0.046 41.8 0.369 0.230 0.47-.00-.03-.01 .14 .27 .20 60.000 1043 499 537 1042 0.4 334064.17 156.26 14.48 0.382 0.008 39.7 0.361 0.278 0.59 .00-.04-.03 .16 .37 .21 90.000 1219 594 622 1217 0.2 331241.46 145.14 14.34 0.416 0.015 38.8 0.405 0.256 0.51 .01-.08-.04 .23 .39 .20 120.000 1112 616 636 1107 0.7 362116.77 140.65 13.43 0.420 0.032123.3 0.398 0.248 0.53 .01-.08-.04 .19 .27 .19 150.000 938 545 571 929 0.4 403945.02 137.14 12.23 0.470 -0.013 45.6 0.446 0.283 0.54 .03-.09-.04 .28 .34 .20 180.000 705 436 455 693 0.4 416743.33 122.05 11.51 0.423 0.031 46.6 0.390 0.253 0.55 .00-.08-.04 .36 .42 .21 210.000 528 352 368 525 2.1 360430.65 106.25 11.09 0.470 -0.022 42.5 0.419 0.264 0.58 .05-.12-.02 .78 .68 .27 240.000 307 228 241 301 1.6 404541.25 106.96 10.87 0.405 -0.040 46.6 0.386 0.275 0.56 .03-.00-.02 .88 .70 .28 270.000 150 124 127 150 3.3 484970.05 108.33 10.70 0.369 0.075 54.3 0.370 0.288 0.56-.03 .19-.02 1.6 1.0 .37 300.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 399 255 275 399 0.5 584052.41 180.27 11.51 0.347 0.117 58.0 0.308 0.262 0.62 .20-.15 .01 .70 .69 .24 2.000 457 344 359 454 1.8 357423.15 108.07 11.33 0.546 -0.086 44.5 0.524 0.379 0.61-.18-.11-.01 .88 .98 .34 3.000 3262 678 722 3260 0.7 400525.84 144.59 13.10 0.401 -0.042 48.3 0.382 0.236 0.53 .08-.05-.04 .34 .32 .21 4.000 2844 746 832 2810 0.6 303609.13 125.23 13.53 0.442 0.048 65.5 0.422 0.334 0.58-.06-.06-.03 .35 .33 .20 5.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2133 640 691 2131 0.5 346680.79 160.99 14.09 0.393 -0.037 41.0 0.376 0.292 0.56-.00-.04-.02 .15 .32 .20 2.000 329 197 221 315 3.0 432795.52 88.27 11.07 0.572 0.059324.6 0.558 0.372 0.61-.11-.08-.01 .96 .73 .24 3.000 51 51 51 51 2.0 389589.97 104.01 11.02 0.503 0.125 34.9 0.507 0.185 0.36-.35-.51-.03 1.0 1.8 .48 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 47 42 43 47 0.0 725568.16 179.35 11.11 0.325 0.174 58.2 0.326 0.225 0.52 .22-.32 .01 .40 .54 .23 6.000 325 230 246 324 1.2 534555.67 122.91 11.08 0.352 0.181 54.1 0.322 0.264 0.59 .27-.11-.02 .86 .74 .23 7.000 1183 468 485 1182 1.2 388052.15 121.86 11.89 0.485 -0.070 54.1 0.458 0.278 0.48 .08-.02-.04 .49 .37 .22 8.000 1955 569 594 1955 0.3 368938.67 165.09 13.76 0.373 -0.044 41.6 0.349 0.293 0.56-.00-.11-.04 .16 .31 .20 9.000 939 422 462 918 0.3 294416.33 106.41 12.41 0.471 0.155 30.3 0.452 0.301 0.56-.05-.03-.03 .55 .42 .23 10.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.560 1053 551 595 1044 0.6 382030.19 121.38 12.83 0.481 -0.040 47.9 0.399 0.268 0.57-.01-.00 .00 .50 .36 .15 37.254 1063 541 592 1057 0.8 360747.15 121.50 12.80 0.450 -0.050 42.8 0.430 0.343 0.63 .01-.03-.02 .36 .27 .15 72.948 1032 479 516 1028 1.2 363902.46 120.35 12.82 0.472 -0.048 41.6 0.508 0.235 0.44 .01-.05-.05 .42 .33 .20 108.642 1062 530 576 1051 0.9 396333.77 129.71 12.85 0.472 0.028 40.8 0.454 0.325 0.50 .04-.05-.03 .47 .39 .18 144.336 976 553 586 971 0.6 404561.50 129.80 12.95 0.450 0.040 42.9 0.421 0.241 0.54 .04-.05-.01 .32 .38 .21 180.030 383 273 281 383 0.3 303249.08 195.79 13.52 0.221 0.034 33.0 0.224 0.216 0.57 .08-.20 .03 .47 .83 .29 215.724 195 154 157 195 0.5 331573.21 219.34 14.55 0.301 0.093 45.6 0.246 0.210 0.59 .14-.22 .03 .39 .67 .43 251.418 193 155 156 193 0.0 328234.13 213.38 14.68 0.289 0.064 38.7 0.284 0.222 0.69-.07-.21-.16 .22 .31 .28 287.112 214 162 166 211 0.0 320139.95 214.41 14.16 0.202 0.001 31.0 0.212 0.215 0.53-.10-.31-.24 .72 .70 .35 322.806 194 158 159 193 0.5 302041.51 200.26 13.88 0.178 0.034 27.4 0.208 0.203 0.50-.13-.38-.26 .51 .66 .34 358.500 131 118 118 131 0.8 344908.80 223.07 13.54 0.304 0.168 60.9 0.311 0.144 0.39-.09-.12-.14 .30 .51 .27 394.194 54 53 53 54 0.0 357481.48 193.99 13.53 0.264 0.118 48.7 0.295 0.140 0.42 .08 .22 .06 .79 .33 .20 429.888 47 42 42 47 2.1 321268.86 207.89 12.57 0.392 0.1301949.3 0.355 0.156 0.37-.08 .00 .13 .16 .12 .18 465.582 52 49 49 52 0.0 341647.57 193.69 12.67 0.324 0.113 45.0 0.292 0.124 0.36-.08-.05 .11 .25 .21 .24 501.276 49 49 49 49 0.0 424472.89 218.83 12.36 0.373 0.059 69.2 0.337 0.169 0.43-.02 .21-.04 .17 .38 .23 536.970 58 57 57 58 0.0 288166.56 191.89 12.48 0.400 -0.163 63.3 0.359 0.195 0.43 .05 .17-.01 .34 .45 .23 572.664 45 45 45 45 0.0 327528.54 180.73 12.43 0.382 -0.339 60.1 0.373 0.286 0.53 .10 .21 .00 .36 .43 .20 608.358 52 51 51 52 0.0 376595.72 198.10 12.93 0.287 -0.178 48.2 0.212 0.245 0.50 .02 .23 .01 .15 .38 .19 644.052 58 58 58 58 0.0 429582.13 204.34 13.56 0.215 0.015 36.7 0.200 0.211 0.56 .03 .12 .03 .21 .29 .10 679.746 51 51 51 51 0.0 469451.40 218.21 13.38 0.269 0.208 49.3 0.307 0.318 0.94 .05 .15 .14 .34 .28 .21 715.440 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Rot.Ang # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 500 364 382 495 0.2 386877.93 164.90 13.40 0.294 0.159 34.8 0.273 0.203 0.56-.02-.04-.08 .59 .46 .23 10.000 500 362 382 499 0.2 388811.28 162.28 13.18 0.253 0.083 34.7 0.263 0.207 0.56-.00-.04-.06 .43 .47 .21 20.000 435 317 332 435 0.2 331555.50 149.27 13.37 0.248 0.082 29.1 0.213 0.191 0.53 .01 .01-.07 .35 .39 .20 30.000 222 167 180 222 0.0 425610.85 139.46 12.87 0.249 0.096 33.0 0.213 0.269 0.65 .06-.04-.09 .44 .38 .18 40.000 188 143 157 187 0.0 422637.23 131.54 12.69 0.313 0.112 35.6 0.278 0.303 0.63 .16 .11-.12 .57 .34 .23 50.000 142 108 118 142 0.0 314375.46 103.81 12.87 0.248 0.051 28.2 0.229 0.282 0.79 .06 .07-.10 .46 .24 .20 60.000 65 61 61 65 0.0 903313.74 108.48 11.39 0.368 0.325 32.7 0.423 0.158 0.35 .09 .07-.12 .25 .31 .25 70.000 50 49 49 50 0.0 716872.79 122.98 12.15 0.319 0.256 41.5 0.346 0.221 0.52 .07 .03-.12 .23 .34 .25 80.000 63 58 58 63 0.0 1188488.9 130.33 11.50 0.352 0.308 46.6 0.408 0.159 0.36 .09 .03-.12 .34 .45 .34 90.000 53 51 51 53 1.9 629297.89 96.09 11.60 0.305 0.176 41.4 0.292 0.181 0.40 .13-.16-.04 .47 .63 .47 100.000 58 53 55 58 0.0 787857.93 106.96 11.40 0.383 0.194 56.0 0.412 0.169 0.34 .22-.37-.04 .55 1.0 .46 110.000 60 45 46 60 0.0 836544.28 105.17 11.23 0.413 0.284 55.5 0.423 0.188 0.43 .12-.17-.08 .38 .92 .53 120.000 57 55 57 57 0.0 1147239.9 127.69 11.58 0.422 0.290 60.9 0.418 0.182 0.40 .05-.25 .06 .18 .44 .49 130.000 54 54 54 54 1.9 720432.32 116.59 11.62 0.386 0.183 46.1 0.365 0.215 0.45 .07-.26-.03 .18 .36 .17 140.000 61 59 59 61 0.0 1149856.3 139.98 11.51 0.451 0.337 52.7 0.376 0.232 0.57 .14-.21 .02 .66 .35 .18 150.000 64 60 60 64 1.6 771420.43 120.89 11.68 0.366 0.221 45.1 0.339 0.173 0.42 .11-.12-.04 .25 .24 .20 160.000 54 53 53 54 0.0 890126.25 106.14 11.63 0.374 0.314 31.5 0.375 0.194 0.47 .03-.08-.00 .19 .18 .10 170.000 48 48 48 48 0.0 796236.04 115.55 12.05 0.406 0.368 37.1 0.417 0.180 0.51 .11 .01-.02 .28 .24 .15 180.000 52 50 50 52 1.9 384005.91 90.81 11.98 1.281 -0.858134.8 0.990 0.820 0.66 .03 .08-.02 .14 .24 .18 190.000 63 57 57 63 4.8 272755.16 80.40 12.14 1.057 -0.570 82.2 0.956 0.583 0.60-.03 .20-.02 .38 .44 .19 200.000 85 79 79 85 2.4 354553.41 120.56 12.55 0.774 -0.420 79.0 0.617 0.472 0.61 .01 .09 .03 .31 .22 .20 210.000 141 127 130 139 1.4 316722.36 121.67 12.50 0.805 -0.498 74.1 0.590 0.517 0.69 .00 .00 .03 .49 .27 .16 220.000 146 121 124 146 0.7 296404.67 125.28 12.65 0.732 -0.382671.0 0.559 0.613 0.77-.03 .00 .01 .19 .17 .16 230.000 125 107 111 123 1.6 277504.56 123.66 12.44 0.703 -0.428 61.1 0.629 0.459 0.60-.04-.09-.02 .20 .23 .18 240.000 145 112 115 144 3.4 232021.65 99.83 12.44 0.885 -0.572 54.4 0.940 0.345 0.37-.10-.17-.03 .48 .43 .24 250.000 134 117 118 134 1.5 251285.27 111.79 12.52 0.690 -0.326 57.6 0.702 0.238 0.37-.03-.21-.06 .27 .45 .27 260.000 130 117 119 128 1.5 293435.10 119.36 12.60 1.013 -0.717 75.7 1.038 0.376 0.38 .03-.20-.03 .26 .42 .23 270.000 132 119 119 132 3.0 254559.96 116.12 12.85 0.842 -0.437 58.2 0.847 0.372 0.45-.01-.32-.08 .31 .61 .20 280.000 147 125 128 146 2.0 241384.69 120.32 12.88 0.774 -0.545 55.5 0.691 0.307 0.37 .10-.30 .02 .38 .54 .21 290.000 364 275 301 360 0.3 263378.34 154.91 13.42 0.425 -0.117 40.0 0.430 0.221 0.42 .01-.07 .01 .63 .52 .14 300.000 384 276 301 378 1.0 269543.64 150.42 13.56 0.445 -0.154 37.0 0.463 0.253 0.42 .05-.11 .02 .19 .33 .17 310.000 382 275 302 381 0.3 274077.95 158.82 13.83 0.439 -0.099 37.8 0.415 0.257 0.47 .00-.12 .00 .39 .61 .20 320.000 405 298 318 404 1.0 279952.46 154.47 13.84 0.429 -0.096 37.1 0.398 0.257 0.47 .00-.05 .00 .23 .25 .16 330.000 435 322 343 432 0.7 276877.36 159.26 13.52 0.403 -0.061 37.5 0.373 0.280 0.55-.03-.06-.01 .65 .49 .19 340.000 515 376 397 511 0.0 306984.02 165.96 13.49 0.367 -0.058 39.9 0.348 0.248 0.56-.04-.03-.02 .40 .31 .22 350.000 503 362 382 498 0.4 291226.44 170.12 13.36 0.316 0.004 36.2 0.286 0.219 0.56-.02-.03-.02 .37 .37 .22 360.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1306 397 421 1303 3.1 636670.53 84.89 11.39 0.771 -0.114 72.0 0.712 0.323 0.59-.01-.01 .00 .25 .24 .24 0.422 311 245 251 307 0.0 338456.93 196.53 13.10 0.236 0.164 33.8 0.233 0.151 0.50-.09-.01 .06 .34 .31 .15 0.843 322 282 288 320 0.0 269817.37 182.43 13.48 0.200 0.167 26.5 0.177 0.140 0.46 .02-.51 .01 .38 .64 .12 1.265 340 256 262 336 0.3 328314.19 212.37 14.73 0.202 0.142 25.6 0.190 0.197 0.57-.14-.32-.22 .61 .64 .30 1.686 355 218 266 349 0.0 312092.71 197.41 13.36 0.263 0.077 36.2 0.254 0.209 0.54-.02-.04-.01 .43 .30 .11 2.108 359 289 306 357 0.0 298595.74 183.96 13.57 0.239 0.152 31.4 0.226 0.140 0.42-.03 .11 .02 .32 .39 .15 2.529 350 227 279 336 0.0 372714.80 206.74 13.16 0.213 0.151 29.6 0.206 0.189 0.57-.03-.07 .04 .69 .48 .13 2.951 387 315 325 387 0.0 281934.29 191.63 14.19 0.201 0.119 23.1 0.218 0.151 0.42 .06-.04 .02 .25 .23 .11 3.372 347 270 302 346 0.0 231973.60 173.41 13.71 0.216 0.143 21.2 0.204 0.129 0.45-.08 .05-.02 .34 .21 .09 3.794 265 236 236 265 0.0 349679.77 200.16 13.50 0.193 0.076 31.4 0.187 0.231 0.61-.06 .10-.04 .31 .30 .14 4.215 212 190 195 212 0.0 342831.43 200.67 12.33 0.342 -0.084 60.7 0.367 0.208 0.49 .19-.23-.06 .46 .85 .53 4.637 229 198 199 229 0.4 416371.95 211.26 12.83 0.299 0.025 62.0 0.323 0.211 0.53 .10-.03 .00 .42 .35 .18 5.058 209 161 161 209 0.5 351881.64 202.77 12.69 0.345 0.087480.2 0.324 0.169 0.41-.03 .10 .05 .40 .29 .22 5.480 230 178 178 230 0.0 389028.97 199.50 13.00 0.290 -0.069 50.8 0.277 0.280 0.66 .06 .17 .04 .30 .36 .17 5.901 296 223 259 296 0.0 297667.41 174.95 12.97 0.257 -0.100 39.1 0.241 0.171 0.47 .17 .06-.06 .57 .40 .16 6.323 311 273 298 311 0.0 274132.82 167.73 12.70 0.311 -0.192 43.6 0.274 0.207 0.51 .05 .02-.02 .47 .31 .15 6.744 273 225 249 273 0.4 305862.02 208.23 13.53 0.235 0.043 36.0 0.224 0.185 0.49 .01-.01-.03 .16 .26 .14 7.166 263 250 257 261 0.8 269633.60 222.83 14.34 0.246 0.049 34.3 0.217 0.239 0.62 .15-.45-.08 .51 .84 .27 7.587 263 227 228 263 0.0 236937.95 204.64 14.80 0.222 0.010 31.1 0.214 0.217 0.53-.12-.33-.27 .67 .72 .39 8.009 334 314 326 333 0.6 237271.65 168.24 12.91 0.319 -0.096 41.7 0.298 0.161 0.44 .19 .01-.16 .61 .28 .22 8.430 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 500 163 163 500 0.6 1347657.0 100.86 10.70 0.395 0.360 31.9 0.374 0.303 0.60 .03-.01-.05 .21 .22 .19 2.000 531 188 192 529 7.0 168993.82 32.99 10.55 4.082 -3.939131.9 3.738 2.441 0.60-.02 .00 .05 .27 .21 .31 3.000 444 399 420 443 0.0 282167.74 182.33 13.85 0.259 0.230 31.0 0.289 0.148 0.57-.09-.01 .05 .33 .32 .16 4.000 825 531 549 815 0.1 305170.94 199.02 13.88 0.209 0.146 27.7 0.190 0.166 0.52-.06-.35-.10 .47 .59 .22 5.000 478 312 360 472 0.0 316823.26 192.37 13.37 0.246 0.077 34.9 0.229 0.202 0.58-.00 .08 .00 .38 .37 .14 6.000 456 348 404 442 0.0 369010.02 202.89 13.37 0.226 0.174 32.4 0.225 0.145 0.46-.04-.08 .04 .44 .34 .11 7.000 496 343 369 494 0.0 267106.00 187.30 14.04 0.205 0.114 22.5 0.217 0.159 0.43 .03-.02 .02 .51 .36 .12 8.000 466 381 413 465 0.0 241112.93 175.16 13.78 0.199 0.121 20.7 0.195 0.130 0.42-.09 .10-.02 .37 .28 .09 9.000 1033 397 403 1033 0.2 381268.24 204.92 12.78 0.300 0.005140.8 0.300 0.235 0.59 .07 .00 .00 .37 .48 .29 10.000 344 256 299 344 0.0 274746.63 170.49 13.00 0.267 -0.130 39.1 0.250 0.171 0.45 .18 .06-.08 .60 .39 .17 11.000 371 287 324 371 0.0 284183.39 170.83 12.87 0.275 -0.131 38.1 0.262 0.218 0.55 .02 .05 .02 .33 .29 .11 12.000 666 487 500 664 0.5 277153.38 224.13 14.38 0.240 0.050 35.4 0.215 0.217 0.57 .00-.32-.16 .38 .64 .31 13.000 352 332 344 351 0.6 235266.60 165.62 12.90 0.318 -0.105 41.5 0.295 0.161 0.44 .20-.01-.15 .79 .48 .23 14.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 17 15 15 17 88.2 7953.529 2.06 11.20 6.066 -9.7055275.8 3.306 6.490 1.17-.29-.17 .23 .74 .42 .76 0.100 17 13 13 17 88.2 2698.181 1.22 10.98 3.980 -3.465140.8 3.539 0.878 0.40-.08 .04-.07 .38 .20 .34 0.200 7 6 6 7 14.3 139278.10 54.69 11.29 0.295 -0.268 20.0 0.426 0.334 0.35 .66 .10 .06 1.1 .77 .72 0.300 28 27 27 28 39.3 156783.02 59.38 11.10 0.768 -0.281 46.0 0.784 0.401 0.60 .23-.45-.15 1.8 1.9 .49 0.400 64 56 57 64 6.2 344766.50 71.24 11.60 0.510 0.023 46.7 0.478 0.285 0.62 .29-.05-.18 1.3 1.3 .46 0.500 202 161 168 198 1.0 350017.33 89.22 12.43 0.505 0.020 46.9 0.504 0.297 0.54-.04-.07-.02 .97 .71 .31 0.600 838 504 536 824 0.0 292037.15 106.14 13.36 0.459 -0.073 36.9 0.459 0.271 0.53 .02-.08-.04 .54 .46 .22 0.700 1680 719 771 1668 0.0 320108.64 132.98 13.62 0.340 0.036 33.6 0.335 0.258 0.55 .01-.07-.04 .39 .42 .20 0.800 2917 786 855 2909 0.0 361406.84 144.79 13.17 0.388 0.005 40.8 0.373 0.295 0.59 .01-.06-.03 .33 .35 .20 0.900 1192 536 562 1191 0.0 529623.37 165.82 12.14 0.505 -0.009 62.0 0.453 0.302 0.57 .01-.05-.00 .18 .31 .20 1.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6857 867 971 6820 0.7 369582.14 138.33 13.10 0.420 0.001 56.0 0.398 0.248 0.59 .01-.06-.03 .26 .33 .21 0.050 11 11 11 11 0.0 416326.37 55.24 10.77 0.358 -0.005 31.7 0.394 0.306 0.78 .15-.34-.14 1.2 1.1 .32 0.100 14 13 14 14 0.0 223428.70 70.27 10.88 0.716 -0.582 36.0 0.977 0.719 0.73-.11 .30-.01 1.5 1.2 .29 0.150 17 16 16 17 0.0 380249.65 74.87 10.89 0.389 -0.025 39.9 0.399 0.141 0.33 .08 .00-.04 1.0 1.2 .31 0.200 8 8 8 8 0.0 319542.18 66.54 10.83 0.309 -0.182 28.8 0.339 0.184 0.39 .12-.36 .10 1.4 .96 .39 0.250 5 5 5 5 0.0 350842.96 63.26 10.91 0.267 0.230 15.9 0.201 0.159 0.52-2.2 .71 .41 4.6 3.1 .56 0.300 11 11 11 11 0.0 419465.71 140.15 11.07 0.213 -0.034 29.4 0.254 0.517 1.33-.89-.90 .12 3.0 1.6 .40 0.350 8 7 8 7 12.5 83033.267 100.81 10.78 0.136 0.083 8.5 0.179 0.201 0.38 .74-.66 .06 4.1 2.4 .59 0.400 6 6 6 6 16.7 258370.05 53.12 10.85 0.175 0.105 14.0 0.111 0.444 1.52-.39-.91-.18 3.1 2.6 .48 0.450 11 10 11 10 0.0 526352.07 144.24 10.93 0.482 -0.074 50.4 0.463 0.240 0.52-.28-.55 .10 2.6 2.0 .50 0.500 5 5 5 5 0.0 144920.38 87.43 10.82 0.143 -0.117 11.1 0.147 0.128 0.62 .05-.98-.53 2.9 3.1 .71 0.550 9 8 9 9 11.1 34301.482 16.60 10.86 1.562 -1.467 7.4 1.332 0.649 0.60 .81-2.1-.34 4.8 4.8 1.0 0.600 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.650 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.700 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.750 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.800 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.850 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.900 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 0.950 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 1.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Frac Z # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 383 300 317 381 1.6 275743.69 133.98 13.02 0.405 -0.071273.1 0.377 0.244 0.53 .02-.10-.04 .65 .56 .20 0.050 332 268 286 328 0.9 297619.31 156.16 13.15 0.372 0.000 39.5 0.360 0.234 0.51 .02-.08-.04 .27 .33 .19 0.100 327 250 262 326 0.3 371734.87 145.26 13.06 0.421 0.040 40.2 0.408 0.225 0.48 .00-.08-.01 .30 .33 .18 0.150 348 273 287 347 0.6 393090.10 143.26 13.02 0.412 0.008 45.0 0.404 0.220 0.42-.02-.07-.02 .41 .43 .20 0.200 379 290 306 378 1.3 372931.35 130.19 12.94 0.461 -0.041 51.6 0.438 0.278 0.53-.02-.03-.00 .61 .50 .28 0.250 297 226 244 294 0.0 370125.66 135.74 13.07 0.449 -0.058 43.3 0.426 0.270 0.50 .03-.07-.02 .40 .40 .22 0.300 371 272 288 366 0.5 332618.12 121.56 13.06 0.483 -0.054 43.3 0.463 0.273 0.50 .04-.10-.02 .52 .50 .23 0.350 366 275 289 364 0.8 369355.32 130.06 13.14 0.470 -0.064 43.2 0.453 0.293 0.59-.02-.06-.02 .44 .47 .22 0.400 370 293 313 369 0.8 392588.27 142.88 13.08 0.408 0.033 41.4 0.396 0.247 0.49 .02-.06-.01 .35 .32 .23 0.450 432 306 326 429 0.2 406204.12 122.20 12.86 0.514 -0.095 49.9 0.467 0.318 0.57 .01-.06-.04 .27 .33 .20 0.500 328 257 272 327 1.2 372025.23 126.84 13.03 0.423 -0.007 39.7 0.427 0.183 0.37-.02-.04-.03 .30 .33 .22 0.550 344 271 290 341 0.6 358213.23 142.30 13.08 0.397 0.047 39.6 0.388 0.256 0.55 .02-.05-.03 .34 .31 .20 0.600 359 281 291 357 0.3 425399.79 138.76 13.23 0.396 0.126 39.2 0.366 0.219 0.47 .00-.05-.05 .42 .45 .22 0.650 339 271 281 339 0.0 371331.53 132.02 13.19 0.398 0.047 40.1 0.366 0.257 0.58 .04-.05-.06 .29 .44 .24 0.700 352 279 289 350 0.3 415927.19 153.89 13.14 0.354 0.094 46.2 0.321 0.219 0.50-.00-.05-.04 .42 .46 .22 0.750 288 233 242 288 1.0 398765.49 139.16 12.94 0.374 0.014 43.5 0.350 0.318 0.68 .02-.07-.01 .35 .39 .23 0.800 337 263 275 334 0.0 359853.04 158.29 13.16 0.334 0.056 39.5 0.327 0.242 0.58 .06-.06-.04 .58 .48 .23 0.850 388 297 313 386 0.8 351729.37 136.66 13.13 0.472 -0.065 45.7 0.428 0.263 0.52-.00-.09-.04 .35 .57 .21 0.900 357 278 293 354 0.8 351929.58 139.82 13.14 0.390 -0.005 39.9 0.381 0.276 0.56 .03-.09-.03 .58 .42 .19 0.950 265 218 227 265 1.9 394394.84 130.97 13.01 0.397 -0.019 40.6 0.390 0.237 0.46 .03-.04-.07 .32 .28 .21 1.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 177 86 88 177 4.0 11663.753 16.11 14.00 4.619 -4.575 27.3 4.609 1.520 0.48 .01-.06-.02 .15 .16 .23 5391.166 730 257 266 730 1.6 34833.065 29.66 13.61 3.380 -3.307 30.6 3.194 2.286 0.65 .00-.07-.04 .17 .21 .21 10782.332 1187 438 460 1180 0.6 85809.042 43.23 12.55 2.003 -1.850114.7 1.792 1.149 0.55 .01-.06-.04 .22 .26 .22 21564.664 1521 533 578 1512 0.7 204167.08 71.81 12.68 0.481 -0.117 30.9 0.458 0.392 0.58 .04-.04-.04 .38 .35 .18 43129.328 1567 508 554 1558 0.7 424392.11 119.81 13.05 0.342 0.120 37.4 0.328 0.231 0.57-.01-.06-.04 .60 .58 .20 86258.656 1047 337 371 1036 0.0 657889.73 207.71 13.72 0.277 0.130 48.5 0.270 0.190 0.54 .03-.08-.01 .49 .48 .19 172517.312 506 172 186 505 0.0 862271.97 290.88 13.54 0.238 0.139 70.1 0.235 0.219 0.64-.01-.09-.01 .34 .42 .26 345034.625 156 81 86 154 0.0 1240961.3 412.73 12.33 0.317 0.245125.2 0.292 0.260 0.60-.04-.12-.04 .69 .78 .38 690069.250 60 46 47 60 0.0 1901493.3 577.03 11.46 0.298 0.278160.8 0.254 0.266 0.58-.01-.12 .16 .55 .56 .57 1380138.5 11 9 9 11 0.0 2604608.5 797.45 11.49 0.311 0.311234.7 0.386 0.312 0.65-.21 .09 .15 .54 .43 .73 2760277.0 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) BgndCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 2.445 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.889 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.334 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.778 3265 806 888 3231 1.4 432426.63 113.31 11.15 0.573 -0.059 82.4 0.534 0.277 0.59 .02-.04-.02 .61 .57 .26 12.223 2044 711 768 2040 0.1 302157.30 187.53 13.35 0.250 0.048 34.7 0.243 0.175 0.53 .01-.07-.03 .14 .25 .16 14.667 1191 475 509 1190 0.0 318177.55 179.54 15.73 0.217 0.077 29.8 0.213 0.152 0.50-.00-.08-.04 .12 .21 .17 17.111 371 199 213 371 0.0 323952.17 176.17 18.03 0.201 0.153 26.7 0.196 0.117 0.41 .00-.13-.08 .15 .23 .18 19.556 78 52 53 78 0.0 401249.34 197.72 20.41 0.190 0.162 27.8 0.179 0.100 0.44-.03-.18-.15 .15 .22 .23 22.001 13 9 9 13 0.0 495637.97 208.48 23.06 0.133 0.085 21.7 0.098 0.117 0.55-.13-.21-.20 .18 .22 .23 24.445 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 30 24 28 28 6.7 221519.45 158.22 10.87 0.558 0.129 39.3 0.481 0.334 0.69-3.5-1.0-.02 4.1 3.4 .69 -1.380 2 2 2 2 0.0 673082.60 560.39 10.96 0.453 0.453135.3 0.357 0.192 0.71-1.3-.08-.05 1.3 .85 .25 -1.260 6 6 6 6 16.7 547270.10 196.51 10.85 0.094 0.056 20.8 0.127 0.074 0.13-1.2-.26-.07 1.2 1.3 .52 -1.140 5 5 5 5 0.0 231256.70 55.10 10.83 0.169 0.112 9.7 0.186 0.362 0.91-1.1-.11 .16 1.1 1.8 .54 -1.020 13 12 12 13 7.7 249692.92 162.62 11.01 0.263 0.233 33.6 0.289 0.269 0.85-.96-.53-.01 .96 .96 .29 -0.900 15 14 15 15 6.7 295018.45 174.92 11.13 0.162 0.061 30.2 0.161 0.075 0.15-.84-.02-.01 .84 .99 .37 -0.780 21 18 21 19 9.5 224872.75 160.53 11.10 0.408 -0.110 39.6 0.453 0.274 0.50-.72-.06-.04 .72 .75 .39 -0.660 45 40 41 44 0.0 398419.77 146.93 11.34 0.363 0.009 32.8 0.323 0.518 1.16-.60-.22-.10 .60 .69 .39 -0.540 68 62 62 68 1.5 233397.58 90.81 11.52 0.617 -0.395 45.4 0.731 0.598 0.83-.48-.14-.12 .48 .56 .38 -0.420 165 152 155 163 2.4 262153.50 113.21 12.31 0.571 -0.162 43.9 0.663 0.375 0.56-.35-.09-.08 .35 .55 .34 -0.300 454 329 336 454 1.3 305153.91 124.88 12.94 0.384 -0.046 38.9 0.405 0.321 0.58-.23-.05-.09 .23 .33 .27 -0.180 1410 582 619 1403 0.5 355681.74 137.46 13.44 0.403 0.003 39.1 0.391 0.295 0.52-.11-.05-.03 .12 .25 .18 -0.060 2238 734 792 2232 0.4 408292.52 144.46 13.31 0.419 0.061 44.8 0.380 0.267 0.60 .00-.04-.01 .04 .22 .17 0.060 1539 629 671 1533 0.6 408862.52 142.76 13.32 0.423 -0.019103.0 0.399 0.278 0.53 .11-.05-.03 .12 .25 .17 0.180 484 349 357 483 0.4 370149.30 127.74 12.85 0.442 -0.082 48.5 0.437 0.226 0.41 .23-.12-.02 .23 .36 .22 0.300 187 161 165 185 0.5 234934.91 104.88 11.95 0.438 -0.173 34.8 0.405 0.245 0.49 .35-.13-.05 .36 .47 .21 0.420 82 71 79 77 1.2 283324.00 114.46 11.32 0.482 -0.126 44.6 0.408 0.369 0.72 .48-.11-.01 .48 .50 .28 0.540 55 50 51 55 1.8 121681.45 74.62 11.11 0.377 -0.068 26.9 0.328 0.270 0.60 .59-.15-.06 .59 .62 .29 0.660 39 33 37 38 0.0 210801.11 76.47 11.11 0.307 -0.110 24.5 0.238 0.367 0.71 .71-.01-.10 .71 .58 .24 0.780 24 20 23 23 0.0 260483.48 62.06 10.84 0.547 -0.247 45.9 0.487 0.332 0.54 .85 .13 .01 .85 .80 .40 0.900 13 13 13 13 0.0 126008.77 194.92 10.85 0.100 -0.024 16.8 0.272 0.608 0.83 .96 .23-.20 .96 .93 .29 1.020 12 8 11 10 0.0 63949.101 86.75 10.82 0.577 -0.325 44.1 0.503 0.392 0.69 1.1-.32-.21 1.1 .89 .32 1.140 10 8 10 9 0.0 208086.65 257.14 11.06 0.298 0.161 39.3 0.294 0.042 0.07 1.2 .39-.23 1.2 1.0 .45 1.260 7 6 7 7 0.0 380892.57 184.05 10.99 0.518 0.217 72.3 0.474 0.134 0.28 1.3-.15-.16 1.3 1.3 .65 1.380 38 33 36 38 2.6 178779.69 145.71 10.75 0.287 -0.078 28.1 0.257 0.230 0.42 2.8-.17-.31 3.3 2.3 .73 1.500 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 54 48 53 52 3.7 213652.99 171.97 11.09 0.246 0.036 31.4 0.244 0.161 0.52-.58-2.5 .01 2.9 3.0 .70 -1.380 15 12 15 14 0.0 411854.88 146.05 11.26 0.363 0.181 64.8 0.301 0.136 0.35 .09-1.3-.09 .99 1.3 .42 -1.260 12 12 12 12 0.0 160360.01 148.76 11.39 0.523 -0.311 56.3 0.533 0.109 0.19 .08-1.2-.09 1.2 1.2 .40 -1.140 18 17 18 17 0.0 362224.19 143.44 11.43 0.251 0.172 44.7 0.254 0.265 0.79 .36-1.1-.10 .80 1.1 .38 -1.020 37 36 36 37 0.0 521526.01 300.09 11.60 0.327 0.076 75.3 0.269 0.264 0.59-.12-.96-.13 .67 .96 .36 -0.900 53 50 51 53 0.0 186502.76 144.07 11.95 0.317 -0.028 38.7 0.289 0.247 0.65 .06-.84-.04 .45 .84 .34 -0.780 76 72 73 76 0.0 350350.66 209.65 12.22 0.281 -0.004 45.0 0.264 0.204 0.44 .13-.72-.06 .72 .72 .33 -0.660 146 133 136 143 0.0 257495.64 142.39 13.34 0.272 -0.001 35.4 0.252 0.180 0.46 .06-.59-.06 .33 .59 .25 -0.540 254 210 214 252 0.0 275699.96 165.43 13.71 0.254 -0.038 34.8 0.280 0.184 0.46 .05-.48-.10 .30 .48 .25 -0.420 377 291 299 371 0.8 297685.50 125.07 13.57 0.281 0.019 27.9 0.276 0.237 0.60 .01-.35-.13 .40 .36 .26 -0.300 592 386 399 585 0.7 374222.39 139.60 13.49 0.349 0.011 36.1 0.333 0.251 0.49 .01-.23-.05 .23 .23 .20 -0.180 1380 636 681 1375 0.6 435583.00 133.72 13.31 0.477 0.008 44.1 0.447 0.253 0.53 .01-.11-.01 .17 .12 .17 -0.060 2024 666 725 2016 0.7 390460.96 141.75 13.46 0.423 0.020 43.3 0.392 0.269 0.57 .02-.00-.01 .14 .03 .15 0.060 1061 545 586 1058 0.7 333914.58 130.65 12.83 0.467 -0.075131.1 0.426 0.336 0.61 .00 .11-.02 .17 .12 .16 0.180 374 288 298 373 1.1 332627.83 135.48 12.13 0.472 -0.017 55.2 0.477 0.300 0.59-.01 .23-.02 .25 .24 .25 0.300 182 159 161 182 0.5 407060.17 114.71 11.77 0.450 0.029 45.0 0.526 0.340 0.64-.02 .35-.05 .30 .35 .27 0.420 119 108 110 119 2.5 490599.92 128.69 11.37 0.357 0.098 44.3 0.424 0.291 0.65-.01 .47-.05 .40 .48 .28 0.540 60 57 59 60 0.0 212266.56 102.06 11.42 0.416 -0.165 40.9 0.382 0.234 0.57 .18 .59-.08 .85 .59 .26 0.660 37 36 36 37 0.0 177020.84 89.92 11.23 0.506 -0.322 35.5 0.431 0.314 0.66 .25 .72-.05 1.0 .72 .36 0.780 18 18 18 18 0.0 363816.24 186.44 11.13 0.303 0.144 38.6 0.329 0.140 0.26 .26 .84-.10 .77 .84 .52 0.900 19 17 17 19 5.3 178419.62 118.61 10.98 0.322 -0.171 30.6 0.291 0.250 0.59 .18 .96-.02 1.0 .96 .31 1.020 16 16 16 16 0.0 131438.16 113.98 11.13 0.276 -0.093 28.6 0.268 0.123 0.41 .29 1.1-.05 .69 1.1 .34 1.140 9 7 8 9 0.0 121776.46 50.89 11.21 0.581 -0.451 22.1 0.578 0.256 0.45-.10 1.2 .02 1.1 1.2 .34 1.260 3 3 3 3 0.0 609373.23 230.99 11.12 0.206 0.205 39.9 0.086 0.398 1.64-.44 1.3 .34 1.3 1.3 .41 1.380 26 25 26 26 3.8 238497.02 231.36 10.93 0.236 -0.065 29.7 0.246 0.218 0.45-.31 2.4-.25 3.3 2.7 .89 1.500 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 4 4 4 4 25.0 794717.41 550.84 11.23 0.324 0.097128.7 0.293 0.203 0.53-.45-.61-2.0 2.7 5.7 2.1 -1.380 2 2 2 2 0.0 53708.142 109.38 11.30 0.274 0.231 23.6 0.275 0.046 0.12 .70 .78-1.3 .98 1.1 1.3 -1.260 4 4 4 4 0.0 238501.75 269.34 10.85 0.294 -0.277 37.2 0.428 0.327 0.34 1.9 .31-1.2 5.8 4.6 1.2 -1.140 4 4 4 4 0.0 637454.75 266.94 11.35 0.705 -0.336156.9 0.844 0.418 0.42-.00-.75-1.1 .69 2.7 1.1 -1.020 7 6 6 7 0.0 273450.01 44.57 10.77 0.244 0.090 20.8 0.243 0.064 0.11-.36-.24-.97 .40 .68 .97 -0.900 12 12 12 12 0.0 452733.86 159.35 11.49 0.187 0.036 40.5 0.197 0.126 0.23-.81-.62-.85 1.8 1.9 .85 -0.780 23 21 23 22 4.3 280392.91 83.28 12.12 0.826 -0.708 45.0 0.938 0.336 0.33 .38-.18-.71 2.5 1.8 .71 -0.660 52 46 47 51 0.0 500283.94 242.80 12.60 0.235 0.039 46.9 0.260 0.196 0.38-.19-.60-.59 1.2 1.2 .59 -0.540 115 99 100 115 1.7 313566.11 171.53 13.36 0.312 0.061 43.1 0.278 0.188 0.41-.01-.22-.48 .80 .61 .48 -0.420 301 245 247 301 2.0 278844.99 164.04 13.42 0.322 0.003 37.4 0.317 0.227 0.50 .07-.11-.35 .47 .49 .35 -0.300 607 412 433 601 0.5 301437.40 137.79 13.28 0.350 -0.043 33.8 0.353 0.257 0.52 .05-.11-.23 .32 .38 .23 -0.180 1437 673 718 1430 0.6 377972.39 119.42 13.09 0.416 0.038 38.9 0.386 0.276 0.56 .03-.05-.11 .19 .28 .12 -0.060 2697 825 903 2679 0.4 362336.07 135.45 13.38 0.407 0.012 39.7 0.383 0.271 0.59 .02-.05-.00 .16 .21 .03 0.060 1142 564 603 1138 0.6 395181.00 136.16 12.77 0.481 -0.036127.4 0.459 0.302 0.60 .00-.03 .11 .24 .27 .11 0.180 328 262 269 327 0.6 418999.98 172.52 12.07 0.457 0.005 57.7 0.429 0.236 0.56 .00-.03 .23 .41 .39 .23 0.300 95 87 88 95 2.1 427706.17 218.20 11.75 0.357 0.099 62.8 0.313 0.224 0.46-.22-.01 .35 .94 .78 .35 0.420 45 45 45 45 2.2 653014.68 247.86 11.56 0.483 0.072 90.6 0.503 0.287 0.50-.12-.20 .47 .87 .81 .47 0.540 25 24 24 25 0.0 589707.86 332.48 11.36 0.233 0.151 59.7 0.187 0.353 0.88-.30-.12 .59 .77 1.3 .59 0.660 13 12 13 13 0.0 529818.56 433.56 11.63 0.233 0.034 92.9 0.461 0.751 1.14 .01-.68 .72 2.8 1.3 .72 0.780 17 14 15 16 5.9 418383.81 107.75 10.87 1.369 -1.126 90.2 1.290 0.571 0.33-.32-.43 .84 1.8 1.6 .84 0.900 8 7 8 8 0.0 499432.20 197.28 11.30 0.808 -0.484143.9 0.870 0.120 0.12 .16-.82 .96 .78 1.7 .96 1.020 11 11 11 11 9.1 201918.25 53.54 11.01 1.665 -1.080 70.1 1.639 0.524 0.39-.81 .64 1.1 3.1 2.0 1.1 1.140 5 5 5 5 0.0 99160.480 23.74 10.49 4.358 -4.358 85.3 3.768 1.305 0.28 .31 .24 1.2 .36 .34 1.2 1.260 2 2 2 2 0.0 19059.400 5.24 10.5315.624-15.624 74.213.428 4.743 0.52 .37 .11 1.3 .56 .14 1.3 1.380 6 5 6 6 0.0 364439.30 236.14 12.86 0.154 -0.060 54.0 0.128 0.086 0.25-.10-1.2 1.8 .15 1.5 1.9 1.500 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 39 0 39 0 0.0 217610.84 142.38 11.47 0.000 0.000 0.0 0.000 0.000 0.00-.20-.49-.05 1.6 1.2 .23 1.000 118 39 59 118 0.0 191379.91 144.89 11.91 0.259 0.000 18.1 0.000 0.737 0.00 .08-.09-.03 .66 .45 .16 2.000 282 81 94 282 0.4 233531.91 160.30 11.81 0.308 -0.000 23.1 0.177 0.676 2.27-.03-.06-.03 1.0 .74 .19 3.000 356 78 89 356 0.3 289396.21 152.16 12.49 0.468 0.000 31.6 0.433 0.250 0.57 .05-.06-.04 .65 .42 .18 4.000 460 86 92 460 0.2 237922.91 164.58 12.93 0.375 -0.000 31.7 0.325 0.498 1.12 .03-.04-.03 .69 .55 .20 5.000 552 91 92 552 0.7 288275.98 155.20 12.89 0.383 0.000197.3 0.321 0.317 0.77 .03-.05-.04 .33 .39 .18 6.000 651 85 93 651 0.0 316698.86 172.55 13.26 0.279 0.000 35.4 0.259 0.149 0.56 .00-.05-.03 .28 .46 .21 7.000 992 116 124 992 0.5 398723.91 149.80 13.48 0.402 0.000 37.7 0.397 0.147 0.36 .02-.05-.03 .40 .41 .18 8.000 747 83 83 747 0.7 408021.63 124.90 13.61 0.496 0.000 40.7 0.462 0.260 0.55-.00-.12-.05 .27 .54 .22 9.000 2765 208 208 2765 1.1 430863.70 125.85 13.07 0.443 0.000 54.4 0.426 0.196 0.43 .01-.05-.02 .22 .29 .24 10.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 6962 867 973 6923 0.7 368623.81 136.98 13.07 0.419 0.000 55.6 0.398 0.251 0.59 .01-.06-.03 .43 .43 .22 2.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 3.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 4.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 5.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 6.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 7.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 8.000 0 0 0 0 0.0 0.000 0.00 0.00 0.000 0.000 0.0 0.000 0.000 0.00 .00 .00 .00 .00 .00 .00 9.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 1247 102 107 1245 1.4 702143.31 146.60 11.79 0.612 0.000163.7 0.570 0.381 0.60-.02-.03-.01 .25 .24 .29 1.738 1121 89 97 1119 2.0 536307.25 103.75 12.85 0.474 0.000 53.8 0.447 0.312 0.58 .02-.06-.02 .23 .32 .23 1.382 850 91 101 850 0.4 456684.63 201.61 14.59 0.241 0.000 40.1 0.224 0.185 0.66 .07-.08-.04 .18 .35 .21 1.208 830 91 100 830 0.0 290799.58 159.70 14.35 0.219 0.000 29.1 0.213 0.109 0.45 .02-.08-.04 .13 .31 .19 1.098 686 85 91 686 0.0 252340.32 150.76 14.02 0.238 -0.000 27.4 0.232 0.093 0.39-.05-.08-.04 .15 .37 .18 1.019 730 100 108 730 0.0 169201.13 126.59 13.34 0.235 0.000 22.2 0.224 0.106 0.44-.04-.05-.04 .17 .34 .17 0.959 470 75 80 470 0.4 161201.98 128.23 12.79 0.256 0.000 24.6 0.238 0.128 0.53-.00-.07-.05 .36 .65 .19 0.911 514 97 107 512 0.2 89689.022 102.29 12.16 0.248 -0.000 19.0 0.219 0.244 1.05 .17-.07-.04 .78 .66 .19 0.872 308 81 93 301 0.6 81228.246 108.01 11.84 0.205 -0.000 15.5 0.190 0.257 1.03 .13-.08-.06 .94 .67 .19 0.838 206 56 89 180 0.0 80264.862 123.08 11.28 0.104 0.000 8.7 0.107 0.134 0.92-.27-.04 .00 1.4 .91 .19 0.809 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1120 227 243 1113 4.3 7165.939 13.33 13.05 1.140 -0.976 90.6 1.057 1.371 0.68 .02-.08-.04 .75 .59 .24 17794.922 483 171 186 481 0.0 25924.672 25.88 12.50 1.292 -1.107 20.6 1.367 0.596 0.40 .05-.04-.03 .47 .39 .24 35589.844 585 233 258 575 0.0 52541.910 42.93 12.64 1.279 -1.145 35.6 1.255 0.728 0.53 .00-.09-.04 .48 .51 .21 71179.688 1018 321 350 1012 0.0 105259.10 64.78 12.93 0.921 -0.778 39.3 0.853 0.973 0.72 .01-.06-.04 .39 .46 .20 142359.375 1170 346 379 1162 0.0 207927.33 90.14 13.15 0.701 -0.515 48.6 0.690 0.633 0.57-.00-.06-.03 .32 .36 .20 284718.750 1228 318 340 1224 0.0 410506.87 141.72 13.52 0.426 -0.221 54.0 0.397 0.404 0.58 .00-.06-.02 .20 .34 .20 569437.500 894 208 222 893 0.0 794762.08 185.59 13.73 0.254 0.074 56.0 0.248 0.244 0.51 .02-.07-.03 .20 .28 .19 1138875.0 331 114 122 331 0.0 1540108.8 178.01 12.26 0.297 0.254 81.3 0.290 0.286 0.64 .02-.03-.01 .27 .47 .30 2277750.0 119 47 50 118 0.0 2976226.9 185.79 11.01 0.429 0.425108.4 0.404 0.265 0.67 .00-.02-.01 .29 .23 .24 4555500.0 14 8 8 14 0.0 6148500.0 202.38 10.85 0.512 0.512109.1 0.463 0.160 0.42 .05-.07-.00 .08 .10 .12 9111000.0 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 48 30 30 48100.0 589.195 0.22 10.7021.411-96.1891922.716.33419.600 0.89-.12-.16-.08 1.4 1.5 .43 1.993 52 33 33 52 0.0 5292.410 2.91 11.89 3.782 -3.532 10.0 3.581 0.972 0.42 .12-.23 .05 1.7 1.1 .52 3.970 166 77 79 165 0.0 8616.651 5.89 11.99 7.370 -7.311 19.2 6.919 2.262 0.46 .07 .03 .02 1.0 .71 .32 7.911 362 147 153 359 0.0 18072.895 11.17 12.36 5.784 -5.715 24.0 5.408 2.433 0.59 .02-.06-.02 .52 .39 .22 15.762 696 226 239 693 0.0 48719.578 23.77 12.75 3.011 -2.877 33.6 2.724 1.621 0.66 .02-.06-.05 .45 .35 .21 31.406 991 323 345 988 0.0 123111.37 47.43 12.40 1.428 -1.207 41.0 1.290 0.895 0.60 .02-.04-.04 .41 .37 .20 62.577 1832 468 517 1816 0.0 250786.39 90.90 13.01 0.435 -0.007 31.8 0.406 0.387 0.61 .01-.07-.04 .37 .43 .18 124.685 2044 420 461 2032 0.0 553441.84 179.59 13.78 0.292 0.128 43.5 0.286 0.201 0.53 .00-.07-.03 .25 .35 .18 248.438 698 186 201 697 0.0 954888.62 317.64 13.48 0.260 0.169 82.2 0.252 0.249 0.63 .01-.09-.02 .25 .42 .28 495.016 73 48 49 73 0.0 1986061.3 622.46 11.49 0.303 0.289176.0 0.278 0.300 0.66-.06-.09 .14 .57 .52 .58 986.328 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 463 340 355 463 0.0 280323.19 154.20 13.54 0.015 0.002 1.9 0.086 0.202 0.58 .00-.08-.05 .27 .33 .19 0.030 459 337 355 459 0.0 282324.02 141.55 13.50 0.044 0.014 5.4 0.088 0.192 0.52-.01-.09-.04 .33 .41 .19 0.060 475 321 340 475 0.0 264949.26 145.05 13.74 0.076 0.028 8.9 0.102 0.177 0.52-.01-.07-.03 .39 .39 .18 0.090 427 319 331 427 0.0 303670.06 154.54 13.33 0.104 0.039 13.8 0.127 0.186 0.53-.02-.09-.04 .47 .48 .21 0.120 477 356 371 477 0.0 325130.74 155.33 13.69 0.135 0.058 17.8 0.153 0.216 0.60-.00-.07-.03 .28 .35 .18 0.150 419 311 329 419 0.0 302193.30 156.96 13.58 0.166 0.086 21.2 0.165 0.152 0.47 .01-.06-.04 .26 .34 .17 0.180 454 333 355 454 0.0 357711.75 159.30 13.69 0.196 0.114 27.2 0.201 0.193 0.56 .03-.05-.03 .35 .37 .18 0.210 405 305 328 405 0.2 328912.96 152.28 13.50 0.225 0.149 28.5 0.203 0.233 0.72-.00-.06-.01 .25 .30 .19 0.240 405 317 333 405 0.0 394729.96 157.34 13.42 0.254 0.152 36.6 0.242 0.216 0.57-.00-.01-.02 .62 .54 .27 0.270 351 276 289 351 0.0 475645.82 165.73 13.28 0.284 0.194 44.3 0.247 0.161 0.43-.00-.06-.05 .48 .51 .23 0.300 288 235 248 288 0.0 477534.98 160.08 13.34 0.316 0.215 50.0 0.313 0.166 0.48 .01-.02-.02 .28 .46 .24 0.330 285 218 223 285 0.0 491252.99 157.72 13.53 0.345 0.255 54.1 0.310 0.212 0.59-.02-.10-.04 .51 .46 .22 0.360 196 163 170 196 0.0 587557.55 166.52 13.04 0.376 0.235 58.7 0.340 0.173 0.44 .03-.07-.02 .23 .34 .21 0.390 190 160 163 190 0.0 594331.08 142.42 13.04 0.403 0.309 57.6 0.375 0.185 0.47 .04-.08-.06 .27 .35 .22 0.420 155 134 136 155 0.0 764776.16 161.66 12.67 0.438 0.321 65.6 0.425 0.158 0.33 .06-.09-.03 .43 .37 .21 0.450 120 102 105 120 0.0 851310.74 160.95 12.57 0.467 0.334 78.2 0.421 0.202 0.51 .00-.08-.04 .28 .31 .20 0.480 83 71 75 83 0.0 831349.07 146.17 12.67 0.496 0.339 65.6 0.468 0.191 0.44-.07 .05-.06 .63 .54 .23 0.510 85 76 80 85 0.0 647535.49 169.92 12.30 0.528 0.377 71.7 0.495 0.165 0.42 .09-.13-.03 .55 .49 .22 0.540 67 59 62 67 0.0 695187.15 160.77 12.19 0.558 0.393 53.7 0.467 0.210 0.58 .06-.08-.06 .24 .28 .17 0.570 1119 517 538 1119 4.2 216178.92 63.59 11.40 1.984 -1.602190.0 1.794 1.045 0.58 .06-.04-.01 .54 .48 .27 0.600 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) dI/I # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -0.500 1290 592 619 1290 3.6 155985.38 54.84 11.58 2.246 -2.247170.4 2.059 0.895 0.58 .06-.04-.02 .54 .49 .27 -0.460 97 87 90 97 0.0 208541.45 159.35 12.87 0.439 -0.439 52.4 0.452 0.307 0.53 .09-.11-.06 .53 .39 .21 -0.420 112 102 107 112 0.0 189249.20 126.94 12.64 0.396 -0.396 39.8 0.345 0.244 0.47 .07-.11-.08 .37 .53 .27 -0.380 106 99 103 106 0.0 222825.66 147.85 13.26 0.362 -0.362 41.4 0.319 0.178 0.34 .01-.10-.08 .21 .37 .21 -0.340 127 110 119 127 0.0 237739.37 146.40 12.79 0.322 -0.322 39.1 0.277 0.227 0.57 .07 .02-.10 .41 .65 .33 -0.300 158 141 149 158 0.0 239716.47 149.26 13.01 0.278 -0.278 32.2 0.267 0.248 0.48-.03-.09-.09 .76 .78 .27 -0.260 174 151 158 174 0.0 200742.41 155.33 13.15 0.242 -0.242 26.3 0.253 0.230 0.55-.01-.06-.04 .83 .63 .23 -0.220 191 163 176 191 0.0 221467.15 141.27 13.13 0.198 -0.198 21.9 0.209 0.188 0.47 .08-.12-.07 .52 .50 .23 -0.180 199 169 179 199 0.0 221619.14 146.16 13.60 0.159 -0.159 18.1 0.222 0.251 0.58 .04-.12-.07 .31 .38 .21 -0.140 242 197 209 242 0.0 228205.90 131.16 13.41 0.121 -0.121 13.2 0.142 0.203 0.53 .01-.11-.06 .47 .45 .20 -0.100 256 192 206 256 0.0 222445.21 147.78 13.77 0.080 -0.080 8.8 0.102 0.184 0.55-.02-.10-.05 .30 .49 .21 -0.060 252 209 221 252 0.0 249210.18 140.10 13.56 0.038 -0.038 4.4 0.079 0.165 0.52 .01-.08-.05 .20 .32 .15 -0.020 308 247 257 308 0.0 280190.97 152.51 13.43 0.010 0.000 1.3 0.088 0.207 0.62-.00-.09-.05 .30 .35 .20 0.020 362 283 298 362 0.0 304631.43 148.41 13.56 0.040 0.040 5.1 0.091 0.193 0.50-.01-.10-.05 .36 .42 .20 0.060 366 282 295 366 0.0 321358.91 149.86 13.56 0.081 0.081 10.6 0.111 0.171 0.49-.02-.05-.03 .44 .38 .18 0.100 353 279 288 353 0.0 368911.12 158.96 13.36 0.122 0.122 17.3 0.131 0.203 0.60-.02-.07-.01 .37 .39 .16 0.140 382 293 305 382 0.0 348448.61 166.47 13.82 0.160 0.160 22.2 0.153 0.140 0.47-.00-.04-.01 .22 .29 .16 0.180 413 309 332 413 0.0 403919.65 158.90 13.92 0.201 0.201 29.3 0.203 0.186 0.55-.01-.03-.01 .21 .26 .16 0.220 364 293 311 364 0.3 455267.19 158.78 13.64 0.241 0.241 36.2 0.218 0.225 0.70 .01 .00 .00 .22 .30 .25 0.260 315 248 261 315 0.0 554881.00 167.08 13.36 0.280 0.280 48.2 0.239 0.161 0.47 .01-.05-.01 .22 .33 .20 0.300 274 210 219 274 0.0 586181.42 162.62 13.63 0.322 0.322 55.4 0.314 0.191 0.56-.02-.05-.01 .23 .31 .19 0.340 196 149 152 196 0.0 697618.11 169.00 13.54 0.359 0.359 66.9 0.335 0.165 0.48-.01-.08 .00 .55 .41 .20 0.380 144 116 116 144 0.0 925459.56 147.82 13.19 0.399 0.399 70.5 0.363 0.196 0.52 .03-.07-.02 .21 .24 .16 0.420 96 79 79 96 0.0 1289971.4 164.02 12.47 0.441 0.441 88.0 0.419 0.140 0.33-.00-.07 .00 .26 .35 .20 0.460 146 106 107 146 0.0 1972156.9 168.75 12.07 0.533 0.533 95.9 0.470 0.211 0.61-.02-.05-.01 .19 .23 .16 0.500 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) dI/sig # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 317 211 219 317 0.9 95101.860 68.39 13.22 0.008 -0.001 0.5 0.085 0.204 0.59 .01-.05-.04 .46 .37 .19 1.000 275 200 208 275 0.7 100943.55 78.18 13.16 0.020 0.003 1.5 0.080 0.152 0.47-.04-.10-.01 .89 .63 .19 2.000 277 202 206 277 2.5 107835.70 77.90 13.35 0.033 0.006 2.5 0.102 0.209 0.51 .11-.09-.05 .84 .55 .20 3.000 210 176 183 210 1.4 108709.18 83.84 13.39 0.042 0.008 3.5 0.095 0.163 0.53-.02-.07-.05 .28 .27 .19 4.000 218 166 179 218 2.3 146212.55 93.76 13.28 0.048 0.016 4.5 0.104 0.167 0.47-.04-.07-.05 .49 .77 .23 5.000 193 164 170 193 0.5 148055.66 92.15 13.41 0.059 0.013 5.5 0.111 0.195 0.57-.01-.08-.06 .26 .37 .16 6.000 189 165 174 189 1.6 196317.68 81.02 13.14 0.081 0.037 6.5 0.097 0.193 0.51-.04-.10-.03 .42 .41 .23 7.000 179 148 155 179 1.7 173778.81 92.63 13.24 0.081 0.032 7.5 0.122 0.228 0.64-.04-.10-.06 .76 .62 .22 8.000 167 134 149 167 1.2 150637.21 108.42 13.44 0.078 0.022 8.5 0.112 0.144 0.45-.02-.10-.06 .28 .53 .22 9.000 130 112 118 130 1.5 181275.29 92.34 13.08 0.103 0.032 9.5 0.115 0.166 0.52 .12-.08-.06 .68 .48 .17 10.000 145 127 129 145 0.0 216360.10 110.04 13.39 0.095 0.032 10.5 0.098 0.144 0.48 .00-.07-.05 .20 .33 .17 11.000 119 106 109 119 1.7 224299.58 119.68 13.41 0.096 0.036 11.5 0.165 0.231 0.61 .04-.04-.05 .46 .28 .20 12.000 118 103 110 118 0.0 207227.30 100.33 13.72 0.124 0.037 12.5 0.139 0.214 0.70 .02-.09-.05 .19 .29 .15 13.000 125 109 114 125 2.4 263087.36 123.08 13.42 0.110 0.032 13.5 0.134 0.216 0.56 .03-.06-.02 .20 .38 .16 14.000 117 101 106 117 0.0 226857.36 94.64 13.49 0.154 0.080 14.5 0.161 0.124 0.37 .01-.05-.07 .47 .53 .22 15.000 109 96 101 109 1.8 230372.72 99.06 12.99 0.156 0.053 15.5 0.159 0.203 0.62 .03-.01-.03 .23 .38 .18 16.000 103 93 98 103 0.0 282084.60 129.07 13.58 0.128 0.051 16.5 0.116 0.115 0.34-.00-.03-.03 .43 .39 .16 17.000 110 100 105 110 0.9 262052.01 105.77 13.45 0.166 0.086 17.5 0.198 0.181 0.62-.00-.11-.07 .23 .37 .19 18.000 99 87 91 99 2.0 258350.32 107.47 12.98 0.172 0.104 18.5 0.162 0.184 0.51 .06-.06-.06 .44 .32 .17 19.000 85 81 83 85 0.0 230038.83 115.18 13.34 0.168 0.070 19.5 0.202 0.194 0.60-.01-.06-.04 .19 .29 .16 20.000 92 83 87 92 1.1 288331.00 106.82 13.38 0.193 0.058 20.5 0.163 0.173 0.49 .10-.05-.09 .48 .36 .20 21.000 101 87 93 101 1.0 322320.26 101.18 13.35 0.213 0.132 21.5 0.230 0.184 0.53 .03-.05-.07 .30 .35 .27 22.000 94 81 85 94 0.0 252296.97 131.81 13.35 0.170 0.045 22.5 0.160 0.120 0.37-.01-.06-.04 .16 .26 .21 23.000 83 76 79 83 0.0 335295.04 118.19 13.04 0.200 0.136 23.5 0.212 0.148 0.43 .03-.05-.04 .27 .34 .19 24.000 3268 602 645 3268 0.2 578088.14 159.44 12.82 0.528 -0.016107.3 0.490 0.283 0.59 .02-.05-.01 .27 .37 .24 25.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 6962 867 973 6923 0.7 368623.81 136.98 13.07 0.419 0.000 55.6 0.398 0.251 0.59 .01-.06-.03 .43 .43 .22 1.000 Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 725 84 159 706 1.8 408168.75 150.89 13.27 0.457 -0.000178.1 0.411 0.840 1.24-.02-.06-.01 .39 .40 .25 1.000 Coverage Statistics Integration of xray072 ...1.1(1): component 1 in sample 1 (component 1 in xray072_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.738 107 109 98.17 11.65 0.612 102 93.58 0.612 146.60 1.4 to 1.382 204 206 99.03 11.61 0.556 191 92.72 0.474 103.75 2.0 to 1.208 305 307 99.35 10.55 0.490 282 91.86 0.241 201.61 0.4 to 1.098 405 407 99.51 10.00 0.459 373 91.65 0.219 159.70 0.0 to 1.019 496 498 99.60 9.54 0.442 458 91.97 0.238 150.76 0.0 to 0.959 604 606 99.67 9.05 0.431 558 92.08 0.235 126.59 0.0 to 0.911 684 686 99.71 8.68 0.426 633 92.27 0.256 128.23 0.4 to 0.872 791 793 99.75 8.15 0.423 730 92.06 0.248 102.29 0.2 to 0.838 884 886 99.77 7.64 0.421 811 91.53 0.205 108.01 0.6 to 0.809 973 982 99.08 7.16 0.419 867 88.29 0.104 123.08 0.0 Local LS refinement averages ============== 06/01/2021 10:01:06 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Local averages for component 1.1(1) (component 1 in sample 1, 1 in file) Number of local refinements averaged: 58 Averaged orientation ('UB') matrix: 0.0524214 0.1289774 0.0053704 -0.1128847 0.0553885 -0.0539362 -0.0249412 0.0203919 0.1125336 Weighted average cell constants: A B C Alpha Beta Gamma Vol 8.0856 7.0501 8.2196 90.000 102.984 90.000 456.57 0.0001 0.0001 0.0001 0.000 0.001 0.000 0.02 Std deviations of the 58 input local LS results: 0.0096 0.0043 0.0104 0.000 0.062 0.000 1.12 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 8.0194 0.8101 11.033 144.213 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.5445 0.3732 -0.0052 -0.1492 -0.1412 0.5704 Unconstrained global unit cell refinement ============== 06/01/2021 10:01:06 Performing final unit cell least squares on file /smb/isengard/data/xray72/work/xray072_01._ma Input file contains 6594 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 1 reflection read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (6594 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 0.500 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2200 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 6594 0 6594 8.0192 0.8103 11.033 144.110 Orientation ('UB') matrix: 0.0523932 0.1289136 0.0058266 -0.1127999 0.0554755 -0.0540043 -0.0252179 0.0199411 0.1122490 A B C Alpha Beta Gamma Vol 8.08798 7.05453 8.23093 89.9833 103.0237 89.9842 457.55 0.00005 0.00004 0.00005 0.0001 0.0001 0.0001 0.00 Corrected for goodness of fit: 0.00062 0.00054 0.00064 0.0018 0.0019 0.0016 0.06 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 168.802 14.089 -125.282 Goniometer zeros (deg): 0.0000* 0.0012 0.0000* -0.0003 (*=never refined) Crystal translations (pixels): -0.0002 -0.0022 0.8228 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.3572 -0.4132 0.0095 -0.2621 -0.1848 0.5908 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 4.18212e+07 3.16921e+06 12.72 3 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 6594 6594 6419 Average input ESD (pix, pix, deg): 0.12037 0.11141 0.03896 Goodness of fit: 11.39876 17.98036 5.30486 Highest-magnitude correlations: 1 0.93516 EuPhi1 / EuOmega1 2 0.58713 Z-Translation1 / Y-Center1 3 0.57293 Z-Translation1 / Distance1 4 0.48943 Distance1 / C1 New orientation is in /smb/isengard/data/xray72/work/xray072_0u.p4p Constrained global unit cell refinement ================= 06/01/2021 10:01:07 Performing final unit cell least squares on file /smb/isengard/data/xray72/work/xray072_01._ma Input file contains 6594 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 1 reflection will be stored in memory per 1 reflection read ................ Global Refinement, sample 1 of 1 -- single-component data This sample is a single crystal with 3 indices (HKL) Orientation LS for Sample 1 of 1, component 1 in sample, 1 in .p4p/.spin file (6594 input reflections)... Frame rows, columns: 1024 1536 Frame width (deg): 0.500 Relative SVD-filter threshold: 0.0000010 Starting gradient-expansion term: 0.0020000 Weighting multiplier for Z terms: 1.0000000 Minimum elements to filter: 0 Maximum number of LS cycles: 25 Vertical tilt of beam (deg): 0.2200 Individual reflection weights will be used in the refinement Wavelength, relative uncertainty: 1.5418400, 0.0000058 Component numbers S.C(F) below: S=sample, C=component in sample, F=component in file Reflection Summary: 'RLV.Excl' are reflections excluded after cycle 1 because RLV error exceeded 0.0250: Component Input RLV.Excl Used WorstRes BestRes Min.2Th Max.2Th 1.1(1) 6594 0 6594 8.0196 0.8103 11.033 144.143 Orientation ('UB') matrix: 0.0524072 0.1289229 0.0058466 -0.1127931 0.0554424 -0.0539830 -0.0252141 0.0199480 0.1122514 A B C Alpha Beta Gamma Vol 8.08791 7.05470 8.23121 90.0000 103.0198 90.0000 457.58 0.00005 0.00004 0.00005 0.0000 0.0001 0.0000 0.00 Corrected for goodness of fit: 0.00063 0.00054 0.00065 0.0000 0.0019 0.0000 0.06 Crystal system constraint: 3 (Monoclinic B-uniq) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 168.782 14.092 -125.309 Goniometer zeros (deg): 0.0000* 0.0012 0.0000* -0.0014 (*=never refined) Crystal translations (pixels): -0.0555 -0.0417 0.8305 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw -0.3644 -0.4351 0.0098 -0.2634 -0.1828 0.5896 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 3.23167e+06 3.21672e+06 12.81 2 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 6594 6594 6419 Average input ESD (pix, pix, deg): 0.12037 0.11141 0.03896 Goodness of fit: 11.39918 18.17914 5.30559 Highest-magnitude correlations: 1 0.93558 EuPhi1 / EuOmega1 2 0.58677 Z-Translation1 / Y-Center1 3 0.57238 Z-Translation1 / Distance1 4 0.48733 Distance1 / C1 New orientation is in /smb/isengard/data/xray72/work/xray072_0m.p4p End global unit cell refinement ========================= 06/01/2021 10:01:08