SAINT V8.42 C:\bn\SAINT\saint.exe km1mppnr.slm /BATCH /CONFIG:km1mppnr.ini /NOPROMPT /PLAIN & /PRIORITY:4 /SOCKET:2000 Global Integration Statistics for all runs ("*" => excluded from output) Spots with topped/rescanned pixels: 18 Total topped/rescanned pixels: 110 Minimum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Maximum pixel ceiling(frame): 163809(fastscan_01_0001.sfrm) Total spots predicted: 51554 Spots with absolute HKL > 511: 0* Spots outside resolution limit: 0* Spots outside active detector area: 6315* Outside frame limits: 787* Spots exceeding frame queue size: 102* Collisions(same XY, adjacent frame): 0* Spots exceeding dynamic range: 14* 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: 44155 Total spot components written: 44155 Twin overlaps integrated: 0 Partial, strong, full overlaps: 0 0 0 Full overlaps collapsed to singlet: 0 Singlets (used in stats below): 44155 Twin overlaps written: 0 Average Intensity: 67622.67 Average I/sigma: 32.257 % over "strong" threshold: 68.69 % less than 2 sigma: 7.44 % which spanned more than 1 frame: 82.74 Average X,Y,Z positional errors: -0.00 -0.01 0.00 RMS X,Y,Z positional errors: 0.40 0.24 0.16 % X,Y,Z more than 0.5 pixel: 6.70 2.97 1.45 % X,Y,Z more than 1.0 pixel: 2.10 0.78 0.12 Avg % profile volume populated: 94.33 Avg % profile volume integrated: 15.77 Avg % profile missing I: 5.47 Avg % profile missing volume: 5.67 Avg % volume overlap in H,K,L: 0.00 0.00 0.00 Percent of profile used in X,Y,Z: 100.00 100.00 100.00 Max % intensity on XYZ boundaries: 7.62 6.31 6.19 Average spot-shape correlation: 0.774 RMS spot-shape correlation: 0.803 Profile Shape Correlation I/sigma from to Correl +/- # 0.0 1.0 0.190 0.177 1844 1.0 2.0 0.366 0.173 1440 2.0 4.0 0.591 0.172 2706 4.0 8.0 0.768 0.128 5187 8.0 16.0 0.841 0.090 9378 16.0 32.0 0.860 0.078 12742 32.0 64.0 0.866 0.082 8253 64.0 128.0 0.866 0.090 2272 128.0 256.0 0.848 0.101 333 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: 44155 LS-fit intensities scaled: 11520 Full overlaps included in above: 0 Rejected due to poor spot shape: 136 Unwritable (I, sigma too large): 0 Number written: 44019 Sorting Reflection File ============================== 04/29/2026 15:58:16 Integration of rudi005 Merging input files 1 X:\rudi005\work\rudi005_01.raw 2 X:\rudi005\work\rudi005_01A.raw 3 X:\rudi005\work\rudi005_02.raw 4 X:\rudi005\work\rudi005_03.raw 5 X:\rudi005\work\rudi005_04.raw 6 X:\rudi005\work\rudi005_05.raw 7 X:\rudi005\work\rudi005_06.raw 8 X:\rudi005\work\rudi005_07.raw Merging to output file: X:\rudi005\work\rudi005_0m.raw 4542 spot components in 4542 spots read from file 1--X:\rudi005\work\rudi005_01.raw 4562 spot components in 4562 spots read from file 2--X:\rudi005\work\rudi005_01A.raw 10008 spot components in 10008 spots read from file 3--X:\rudi005\work\rudi005_02.raw 4400 spot components in 4400 spots read from file 4--X:\rudi005\work\rudi005_03.raw 4556 spot components in 4556 spots read from file 5--X:\rudi005\work\rudi005_04.raw 6937 spot components in 6937 spots read from file 6--X:\rudi005\work\rudi005_05.raw 4492 spot components in 4492 spots read from file 7--X:\rudi005\work\rudi005_06.raw 4522 spot components in 4522 spots read from file 8--X:\rudi005\work\rudi005_07.raw 44019 spot components in 44019 spots written to file X:\rudi005\work\rudi005_0m.raw Computing Reflection File Statistics ========== 04/29/2026 15:58:18 Integration of rudi005 ................................................................................... Statistics for reflections in rudi005_0m.raw File is in BrukerAXS area detector ASCII format File contains a single sample component Number of lines read (incl comments) = 44019 Number of reflection records read = 44019 Number of records with bad component number = 0 Number of records with bad status value = 0 Number of spots used = 44019 Number of spot components used = 44019 ................................................................................... Integration of rudi005 Statistics for sample 1 of 1 in rudi005_0m.raw Lattice: P (Primitive) Point group "mmm", #10 (internal number) 8 symmetry operators 1 0 0 -1 0 0 -1 0 0 1 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 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 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 11.203 16.690 22.188 90.000 90.000 90.000 mmm Orthorhombic Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Det X # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 535 366 366 535 18.7 94828.738 21.01 10.59 0.352 -0.070 10.9 0.338 0.213 0.42 .93-.09 .10 2.2 .76 .27 32.000 896 530 530 896 15.4 87303.947 25.75 10.54 0.367 -0.056 11.2 0.351 0.198 0.43 .03-.00 .01 .75 .39 .18 64.000 1405 717 718 1405 13.9 87715.093 30.08 10.55 0.330 -0.052 10.6 0.327 0.192 0.43 .03 .00 .02 .51 .32 .17 96.000 1944 794 796 1943 13.6 107466.60 36.17 10.65 0.345 -0.028 11.7 0.340 0.184 0.45 .00-.00 .02 .36 .28 .16 128.000 2870 937 941 2870 11.0 94466.585 35.62 10.68 0.369 0.027 11.2 0.355 0.179 0.46 .02 .00 .01 .27 .23 .15 160.000 4157 1294 1300 4157 8.8 75849.478 33.43 10.69 0.377 0.076 9.9 0.364 0.162 0.41 .01-.00 .01 .19 .26 .15 192.000 5489 1231 1238 5489 7.2 74127.652 34.26 10.73 0.374 0.081 9.7 0.361 0.178 0.44 .05 .00 .01 .16 .21 .14 224.000 6130 1275 1284 6130 5.3 56399.329 29.30 10.75 0.410 0.017 9.4 0.399 0.226 0.44 .06-.00 .00 .14 .14 .14 256.000 5856 1407 1421 5855 5.0 47765.011 27.91 10.75 0.452 -0.081 9.8 0.431 0.260 0.47-.09-.00-.00 .16 .15 .15 288.000 5061 1443 1462 5056 5.9 60453.376 36.98 10.75 0.450 -0.035 11.3 0.434 0.228 0.43-.07-.01-.01 .17 .17 .15 320.000 3605 1236 1253 3604 5.1 65186.498 37.57 10.72 0.439 0.001 11.6 0.426 0.221 0.46-.03-.01-.02 .22 .19 .19 352.000 2446 1098 1132 2437 4.6 69611.061 35.62 10.72 0.417 0.001 11.4 0.404 0.205 0.43-.03-.01-.03 .31 .24 .20 384.000 1589 876 928 1574 7.0 58181.178 27.46 10.60 0.438 -0.038 10.5 0.432 0.238 0.44-.05-.01-.03 .43 .27 .23 416.000 1082 643 710 1063 8.8 44683.412 20.06 10.60 0.441 -0.099 9.7 0.451 0.247 0.41-.08-.02-.01 .61 .31 .21 448.000 707 408 493 668 9.9 43221.423 15.51 10.57 0.519 -0.150 21.1 0.536 0.299 0.49-.07-.02-.01 .88 .42 .22 480.000 247 181 212 241 10.5 49502.395 11.74 10.50 0.655 -0.335 13.9 0.671 0.304 0.40-.69-.07 .00 1.8 .79 .28 512.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 1767 1425 1437 1765 16.9 55438.773 19.07 10.52 0.529 -0.055 8.5 0.491 0.224 0.42 .03 .09 .02 .74 .47 .20 32.000 3050 2095 2119 3049 13.0 64009.922 24.93 10.60 0.472 -0.023 9.3 0.439 0.218 0.43-.00-.02 .00 .62 .22 .18 64.000 4266 2553 2597 4261 10.2 69868.983 29.71 10.62 0.443 0.008 10.3 0.423 0.211 0.43-.01-.02-.00 .44 .15 .15 96.000 5849 3020 3092 5834 8.3 73199.719 33.28 10.69 0.422 0.023 10.8 0.403 0.195 0.45 .00-.01-.00 .36 .11 .16 128.000 6905 3396 3485 6887 6.8 72256.022 34.34 10.78 0.408 0.028 11.2 0.398 0.194 0.45 .01-.02-.00 .35 .16 .16 160.000 6961 3376 3450 6942 5.7 72648.918 35.52 10.82 0.379 0.042 11.1 0.377 0.188 0.44 .01-.00-.01 .28 .14 .16 192.000 5761 3246 3310 5737 5.1 69597.367 35.73 10.74 0.343 0.037 10.2 0.338 0.191 0.44-.00 .02 .00 .29 .17 .16 224.000 4082 2631 2653 4074 4.4 65377.488 33.82 10.68 0.332 -0.013 11.6 0.330 0.207 0.46-.02 .03 .00 .30 .18 .15 256.000 2845 2035 2054 2841 5.1 56415.780 29.74 10.61 0.379 -0.115 10.2 0.366 0.235 0.46-.02 .03 .01 .30 .22 .15 288.000 1868 1475 1483 1868 6.3 49555.749 25.61 10.62 0.445 -0.214 10.1 0.423 0.255 0.45-.04-.03 .01 .55 .47 .19 320.000 665 603 605 665 8.9 44719.846 21.11 10.69 0.548 -0.357 11.0 0.525 0.292 0.44-.15-.43 .05 .68 1.1 .32 352.000 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 rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 1209 819 821 1209 3.3 44075.994 28.94 10.67 0.308 -0.068 7.7 0.292 0.201 0.42-.03 .05 .00 .13 .13 .12 30.000 3847 2098 2102 3847 4.0 52326.206 32.91 10.71 0.344 -0.034 9.1 0.333 0.196 0.42-.02 .03 .01 .13 .14 .13 60.000 6209 2930 2957 6208 4.5 60727.765 34.66 10.77 0.370 0.018 10.0 0.365 0.191 0.44-.02 .01 .00 .16 .24 .16 90.000 7374 3218 3268 7370 4.9 67766.702 35.65 10.81 0.403 0.017 11.3 0.398 0.193 0.44-.00-.01-.00 .17 .23 .16 120.000 7263 3274 3318 7259 5.8 75358.780 36.11 10.75 0.409 0.017 11.5 0.395 0.201 0.47 .00-.01-.01 .20 .18 .16 150.000 6173 2960 3014 6156 8.3 74416.949 33.73 10.67 0.404 0.017 10.6 0.392 0.202 0.44-.01-.03-.00 .28 .21 .17 180.000 4965 2728 2804 4943 9.8 73865.799 30.29 10.63 0.415 0.014 10.5 0.395 0.204 0.42-.01-.03-.00 .35 .19 .17 210.000 3745 2289 2375 3710 12.5 66389.283 25.41 10.58 0.440 -0.037 11.9 0.418 0.212 0.42-.02-.04 .00 .50 .27 .18 240.000 2118 1529 1571 2110 16.9 70082.616 22.88 10.55 0.446 -0.073 10.1 0.422 0.232 0.44 .05-.01 .01 .91 .48 .20 270.000 1116 831 873 1111 17.5 65229.839 17.54 10.52 0.445 -0.096 9.1 0.435 0.227 0.41 .14 .13 .04 1.5 .54 .23 300.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Quadrnt # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 2705 1572 1580 2705 4.0 68910.176 32.73 10.62 0.341 -0.089 10.1 0.335 0.222 0.45 .04-.05 .03 .29 .52 .19 2.000 2672 1882 1904 2668 7.9 36073.579 20.41 10.63 0.567 -0.336 10.4 0.532 0.286 0.47-.12-.04-.00 .58 .46 .19 3.000 20726 3203 3222 20725 9.6 77869.399 32.05 10.70 0.377 0.041 10.2 0.365 0.194 0.46 .06 .00 .01 .45 .20 .15 4.000 17916 3538 3773 17825 5.4 60167.171 32.29 10.73 0.435 -0.016 11.2 0.423 0.197 0.50-.06-.00-.01 .32 .16 .18 5.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Region # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 20043 3583 3640 20036 5.0 62970.061 34.41 10.79 0.403 0.024 10.5 0.393 0.206 0.48-.00 .00-.00 .13 .09 .14 2.000 3014 1271 1442 2940 5.7 61356.502 27.64 10.67 0.342 0.093 12.2 0.338 0.161 0.42-.05-.02-.03 .55 .15 .23 3.000 2680 1679 1703 2678 7.8 45022.296 23.94 10.66 0.488 -0.197 11.1 0.464 0.263 0.49-.08-.02-.01 .58 .41 .21 4.000 1635 1119 1122 1635 6.2 40629.257 26.59 10.61 0.406 -0.175 8.6 0.380 0.238 0.43-.08-.03 .02 .23 .46 .20 5.000 2841 1366 1373 2841 3.0 87400.388 37.18 10.63 0.340 -0.030 11.3 0.341 0.197 0.47 .04-.03 .03 .27 .43 .17 6.000 4057 1502 1506 4056 12.3 102397.93 34.65 10.65 0.356 -0.004 12.0 0.348 0.167 0.42 .07-.00 .02 .69 .32 .17 7.000 4044 1977 1979 4044 18.3 78159.560 26.46 10.60 0.372 0.056 8.8 0.347 0.202 0.43 .06 .00 .02 .69 .24 .17 8.000 2464 1603 1607 2464 11.5 54271.698 23.63 10.59 0.505 0.006 8.7 0.471 0.219 0.43-.01-.01 .01 .23 .24 .18 9.000 3241 1722 1801 3229 5.9 70041.710 32.51 10.63 0.532 -0.092 12.0 0.516 0.238 0.49-.08-.00-.02 .43 .28 .17 10.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Frame# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.170 4241 2184 2285 4226 8.6 68551.096 29.56 10.70 0.399 -0.014 10.0 0.376 0.203 0.49 .01-.01-.00 .37 .20 .16 25.404 4420 2273 2331 4409 9.1 66714.264 29.25 10.68 0.409 -0.041 10.1 0.403 0.206 0.48 .01-.00-.01 .40 .25 .16 49.638 4329 2233 2306 4306 9.0 67542.308 29.75 10.68 0.437 -0.050 11.0 0.433 0.255 0.47 .01 .00 .00 .49 .25 .17 73.872 4393 2399 2452 4391 9.9 66488.174 29.46 10.68 0.458 -0.082 11.5 0.451 0.295 0.45-.03 .01 .01 .44 .26 .18 98.106 4346 2501 2515 4346 10.4 61069.081 27.54 10.67 0.482 -0.140 11.6 0.472 0.232 0.42-.00-.00-.00 .44 .26 .17 122.340 4392 2470 2481 4391 9.7 63030.073 28.19 10.67 0.486 -0.145 11.7 0.472 0.233 0.42-.01-.00 .01 .34 .27 .17 146.574 4357 2386 2415 4352 9.3 60892.531 27.05 10.68 0.478 -0.158 11.7 0.450 0.261 0.42 .01-.02 .01 .44 .24 .17 170.808 3413 1986 2023 3397 5.8 54532.099 30.53 10.71 0.371 -0.141 10.9 0.358 0.206 0.37-.01-.02-.00 .30 .21 .17 195.042 1456 1092 1113 1444 2.4 65186.310 37.54 10.75 0.289 0.059 8.4 0.267 0.188 0.42-.01-.02-.01 .35 .22 .14 219.276 924 826 832 923 2.1 80986.688 42.61 10.77 0.276 0.215 8.6 0.256 0.157 0.42 .01-.03 .00 .35 .25 .14 243.510 925 848 849 925 1.9 85626.110 43.23 10.78 0.320 0.274 9.8 0.309 0.127 0.35 .03-.01 .01 .48 .25 .15 267.744 946 880 880 946 2.4 80388.872 41.74 10.77 0.282 0.239 8.9 0.273 0.140 0.38 .02-.00 .02 .44 .27 .16 291.978 935 871 872 934 2.2 76359.341 41.20 10.76 0.273 0.241 8.2 0.282 0.149 0.41 .00-.01 .00 .41 .25 .17 316.212 939 855 863 939 3.2 81644.737 42.32 10.79 0.287 0.267 8.9 0.278 0.145 0.41-.01-.03 .00 .43 .21 .15 340.446 937 791 811 934 2.3 96186.750 48.59 10.78 0.283 0.274 9.5 0.265 0.152 0.45-.04-.02 .00 .33 .21 .15 364.680 923 757 768 920 2.9 87887.016 45.91 10.76 0.280 0.275 8.9 0.266 0.158 0.48 .01-.01-.01 .40 .33 .16 388.914 634 591 594 634 1.3 81980.626 42.86 10.74 0.333 0.329 9.9 0.313 0.121 0.38-.02-.00-.01 .26 .27 .13 413.148 494 482 484 493 1.0 83525.652 43.15 10.74 0.346 0.336 10.7 0.329 0.121 0.38-.02 .03-.00 .19 .13 .11 437.382 495 494 494 495 0.6 72343.390 38.94 10.76 0.350 0.345 9.9 0.336 0.102 0.32-.04 .02-.01 .25 .17 .11 461.616 520 513 515 518 1.7 72270.810 39.68 10.78 0.289 0.285 8.3 0.262 0.121 0.36-.04 .01-.02 .21 .13 .11 485.850 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 2437 1863 1882 2433 4.2 56821.894 31.87 10.70 0.370 -0.089 9.1 0.350 0.220 0.45-.02-.01-.01 .37 .21 .16 10.000 2490 1905 1931 2483 3.6 58439.514 30.95 10.70 0.361 -0.044 8.8 0.339 0.188 0.40-.02-.01-.02 .29 .19 .16 20.000 2164 1645 1687 2141 3.6 72798.383 35.37 10.72 0.337 0.064 9.1 0.315 0.168 0.41-.02-.02-.01 .30 .19 .15 30.000 1018 848 858 1015 3.7 105827.68 37.82 10.72 0.303 0.296 8.6 0.288 0.136 0.42 .01-.01-.01 .35 .19 .14 40.000 1030 849 854 1030 3.6 111143.36 39.44 10.71 0.295 0.287 8.9 0.299 0.136 0.41 .00-.01-.02 .32 .18 .14 50.000 998 841 843 998 2.1 113098.09 41.47 10.72 0.314 0.301 11.6 0.308 0.143 0.41-.00 .00-.01 .32 .16 .14 60.000 1019 854 855 1018 2.1 114853.19 40.73 10.72 0.294 0.282 8.8 0.294 0.127 0.35-.01 .00-.01 .33 .27 .15 70.000 1045 862 862 1045 2.0 114171.17 40.66 10.72 0.292 0.285 8.7 0.292 0.130 0.35-.02 .01-.00 .28 .17 .14 80.000 1047 854 855 1046 2.6 108628.53 39.43 10.73 0.283 0.273 8.0 0.276 0.129 0.37-.02-.01-.00 .27 .22 .17 90.000 722 623 625 720 2.4 121766.88 38.85 10.72 0.244 0.223 6.9 0.236 0.130 0.36-.02-.01-.00 .26 .16 .15 100.000 619 524 525 619 3.2 138223.96 39.78 10.69 0.260 0.235 8.4 0.245 0.140 0.40 .03-.01-.00 .50 .28 .15 110.000 592 501 503 592 4.1 124032.90 36.37 10.70 0.263 0.232 16.7 0.253 0.123 0.35 .01-.01 .01 .29 .19 .15 120.000 590 498 500 590 3.6 137914.15 40.85 10.71 0.286 0.274 8.8 0.265 0.115 0.34 .03-.03 .02 .35 .27 .17 130.000 606 518 519 606 1.3 142176.52 40.17 10.73 0.294 0.291 9.4 0.284 0.132 0.39 .04-.01 .01 .33 .15 .16 140.000 609 534 534 609 1.8 134619.65 39.65 10.75 0.321 0.314 10.3 0.302 0.119 0.36 .05-.03 .02 .35 .25 .18 150.000 639 572 572 639 1.7 138866.38 38.29 10.73 0.326 0.317 11.0 0.301 0.118 0.35 .10-.01 .03 .55 .27 .19 160.000 597 470 470 597 1.7 125977.38 36.00 10.74 0.310 0.293 9.8 0.295 0.134 0.38 .08-.01 .03 .43 .28 .18 170.000 549 495 495 549 2.9 120395.83 37.92 10.77 0.288 0.274 9.2 0.300 0.136 0.38 .07-.00 .04 .45 .28 .18 180.000 543 495 495 543 15.7 63281.168 28.51 10.75 0.660 -0.100 18.8 0.651 0.216 0.39 .04-.02 .02 .55 .27 .18 190.000 610 516 516 610 18.9 63909.637 27.08 10.70 0.703 -0.135 18.9 0.678 0.198 0.36 .06-.05 .03 .61 .31 .18 200.000 614 495 495 614 16.1 66111.982 27.89 10.68 0.742 -0.241 19.8 0.709 0.260 0.43 .03-.01 .01 .54 .25 .19 210.000 991 534 536 990 13.1 57367.745 29.00 10.69 0.513 -0.147 12.9 0.487 0.232 0.38 .02-.03 .00 .45 .44 .19 220.000 773 524 529 771 17.2 46030.605 22.75 10.62 0.778 -0.532 15.5 0.755 0.267 0.37 .04-.03 .01 .60 .32 .18 230.000 646 464 464 646 17.5 41593.518 20.27 10.62 0.741 -0.496 13.3 0.700 0.396 0.51 .07-.01 .02 .63 .28 .18 240.000 661 488 489 661 18.8 39237.758 19.32 10.63 0.869 -0.656 14.4 0.866 0.319 0.33 .05-.02 .03 .70 .40 .20 250.000 678 517 518 678 17.3 37800.451 18.32 10.64 0.997 -0.863 17.1 0.960 0.441 0.38 .03-.01 .01 .52 .28 .17 260.000 685 512 512 685 18.7 34050.183 16.42 10.66 1.075 -0.954 15.2 1.027 0.426 0.40 .01 .01 .02 .57 .27 .19 270.000 659 507 508 659 20.3 35803.020 17.62 10.65 0.870 -0.712 14.3 0.843 0.317 0.35-.00 .03 .02 .51 .25 .18 280.000 1103 915 941 1098 13.7 44747.804 23.36 10.71 0.637 -0.457 12.5 0.618 0.300 0.41-.01-.00-.01 .58 .34 .19 290.000 2483 1779 1860 2474 7.3 45336.588 27.15 10.74 0.385 -0.205 8.4 0.381 0.266 0.45-.01-.00-.01 .33 .19 .15 300.000 2462 1801 1851 2454 7.5 47156.007 27.86 10.72 0.405 -0.226 8.6 0.397 0.285 0.48-.03 .01-.01 .33 .20 .17 310.000 2516 1800 1861 2493 8.3 42527.909 25.81 10.70 0.435 -0.278 9.2 0.425 0.306 0.49-.03 .00-.00 .36 .29 .17 320.000 2499 1861 1926 2493 8.7 43419.523 26.43 10.70 0.465 -0.308 10.0 0.445 0.316 0.51-.04 .00-.00 .41 .25 .18 330.000 2464 1920 1941 2464 8.6 41078.161 25.44 10.69 0.529 -0.375 10.7 0.528 0.294 0.45-.03-.00 .00 .43 .22 .16 340.000 2462 1766 1780 2462 8.4 39615.453 24.99 10.69 0.553 -0.409 11.2 0.552 0.319 0.45-.01-.01 .00 .36 .23 .17 350.000 2399 1828 1832 2398 7.1 40649.457 26.35 10.69 0.504 -0.369 10.6 0.499 0.286 0.42-.02 .00 .00 .31 .21 .16 360.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Hours # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4935 1086 1088 4935 6.5 175007.63 33.99 10.63 0.353 0.287 11.7 0.335 0.152 0.45 .01-.00 .02 .30 .19 .19 0.052 4307 2427 2430 4307 42.2 12645.377 4.61 10.50 5.324 -5.501 30.6 5.104 1.383 0.43 .06-.03 .03 .77 .44 .25 0.105 1840 941 949 1837 2.9 56827.193 35.61 10.70 0.165 0.068 4.4 0.153 0.184 0.43 .01-.03 .01 .25 .17 .13 0.157 1848 1374 1386 1848 2.4 56559.285 34.90 10.76 0.220 0.043 5.6 0.216 0.155 0.36-.04 .01-.00 .29 .22 .14 0.210 2244 1715 1733 2241 2.3 65692.879 37.80 10.75 0.265 0.166 7.4 0.249 0.179 0.46-.06-.00 .00 .32 .21 .15 0.262 1877 1645 1684 1870 2.7 74623.554 41.86 10.71 0.276 0.257 7.9 0.243 0.154 0.45-.06-.01-.01 .31 .19 .16 0.315 1850 1655 1661 1849 1.0 80333.780 42.48 10.75 0.336 0.331 10.1 0.321 0.123 0.40-.03 .01-.01 .22 .15 .12 0.367 1892 1104 1203 1860 3.1 57700.262 35.35 10.70 0.154 0.105 3.8 0.170 0.195 0.50-.02 .02-.02 .32 .19 .16 0.420 2393 1613 1670 2383 3.9 48020.807 31.29 10.68 0.161 -0.075 3.9 0.178 0.285 0.55-.01 .02-.01 .29 .18 .16 0.472 1927 1539 1583 1902 3.0 48456.106 31.65 10.75 0.187 -0.113 4.6 0.170 0.254 0.51-.02-.00-.01 .23 .15 .14 0.525 2057 1716 1734 2056 4.2 38646.623 28.56 10.66 0.428 -0.414 9.0 0.447 0.258 0.37-.05-.01-.00 .33 .17 .14 0.577 1689 1445 1449 1689 3.7 63510.673 38.80 10.71 0.368 -0.033 10.7 0.365 0.185 0.38 .01-.04-.02 .41 .23 .15 0.630 1908 1410 1411 1907 2.6 87122.303 44.99 10.74 0.164 0.135 6.4 0.174 0.162 0.38 .01-.02-.01 .41 .29 .14 0.682 1562 989 994 1562 2.2 93913.297 45.50 10.77 0.219 0.182 11.3 0.209 0.154 0.41 .06-.03 .00 .45 .25 .14 0.735 1604 1421 1421 1604 2.2 94517.122 44.78 10.83 0.322 0.300 11.1 0.330 0.125 0.36 .10-.02 .03 .56 .30 .15 0.787 1580 1141 1191 1577 3.7 79693.719 42.92 10.79 0.310 0.168 9.7 0.299 0.194 0.49 .02-.02-.00 .38 .31 .17 0.840 2447 1785 1799 2446 5.1 29838.484 23.27 10.74 0.708 -0.700 12.8 0.679 0.398 0.57-.03 .01-.01 .39 .23 .15 0.892 1921 1292 1307 1914 4.8 39131.506 27.87 10.79 0.432 -0.387 9.4 0.408 0.266 0.42-.00-.02-.01 .34 .18 .16 0.945 2039 1884 1896 2037 4.0 45709.761 30.43 10.78 0.262 -0.228 6.0 0.275 0.229 0.40-.02 .02-.00 .29 .19 .15 0.997 2099 1619 1642 2099 4.3 35874.676 26.17 10.71 0.535 -0.531 10.3 0.518 0.323 0.45-.02 .02-.00 .30 .20 .14 1.050 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Batch# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 4542 897 899 4542 3.5 189152.33 35.23 10.64 0.324 0.319 9.8 0.309 0.144 0.45 .00-.00 .02 .22 .17 .19 2.000 4562 2398 2401 4562 43.3 11275.225 4.08 10.50 6.087 -6.338 31.6 5.822 1.559 0.43 .06-.03 .03 .77 .44 .25 3.000 10008 4165 4246 9992 2.3 66631.923 38.63 10.74 0.259 0.188 7.1 0.242 0.158 0.50-.04-.00-.00 .28 .19 .14 4.000 4400 2060 2226 4341 3.6 51732.532 32.88 10.68 0.149 -0.009 3.7 0.167 0.270 0.55-.01 .02-.01 .30 .19 .16 5.000 4556 2990 3036 4549 3.8 41043.330 29.44 10.70 0.376 -0.341 8.3 0.372 0.280 0.46-.04-.01-.01 .30 .17 .14 6.000 6937 2642 2648 6936 2.4 93575.326 45.82 10.78 0.241 0.219 9.3 0.242 0.169 0.44 .05-.02 .00 .46 .29 .14 7.000 4492 2721 2787 4486 5.3 31750.504 24.18 10.75 0.632 -0.612 11.8 0.603 0.335 0.49-.02-.00-.01 .37 .21 .16 8.000 4522 3144 3190 4515 4.1 42210.360 29.11 10.75 0.355 -0.327 7.8 0.355 0.280 0.46-.02 .02-.00 .29 .19 .15 9.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Correl # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 1219 901 917 1215 96.6 403.446 0.13 10.53 7.323-39.685 11.0 6.914 1.819 0.39 .13-.02 .01 1.3 .61 .26 0.100 651 550 557 651 87.9 2665.842 1.15 10.55 6.561 -6.937 9.8 6.273 1.740 0.40 .09-.04 .02 .79 .40 .26 0.200 719 593 602 717 72.3 4516.864 2.16 10.56 6.173 -6.174 11.7 5.865 1.799 0.42 .04-.02 .00 .69 .37 .26 0.300 732 587 600 728 57.4 5247.415 2.95 10.58 5.625 -5.563 13.1 5.465 1.158 0.33-.00-.01 .01 .62 .35 .25 0.400 861 678 695 852 40.7 7020.868 4.34 10.60 4.810 -4.747 14.6 4.669 1.087 0.36 .00-.02 .01 .55 .38 .27 0.500 1214 915 935 1211 14.4 30203.217 18.16 10.66 1.079 -0.662 12.9 1.056 0.362 0.42-.01-.00 .01 .61 .40 .24 0.600 2704 1747 1777 2695 2.3 40848.006 21.93 10.70 0.624 -0.224 10.2 0.612 0.263 0.40-.01-.02 .00 .41 .30 .22 0.700 6940 3133 3223 6921 0.1 55799.536 28.94 10.74 0.410 -0.053 9.6 0.405 0.236 0.46-.01-.00-.00 .34 .20 .15 0.800 19562 4038 4182 19521 0.0 76321.119 35.50 10.74 0.354 0.055 10.1 0.342 0.178 0.50-.01 .00-.01 .26 .16 .14 0.900 9417 3087 3120 9412 0.0 98963.964 41.79 10.68 0.321 0.096 11.5 0.308 0.179 0.46-.00-.01 .01 .25 .23 .14 1.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Missing # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 38032 4392 4601 37964 6.7 70716.072 33.92 10.71 0.398 0.004 11.2 0.385 0.212 0.50-.01-.00-.00 .25 .16 .16 0.050 923 788 811 916 10.7 47825.869 22.40 10.65 0.385 0.018 6.8 0.380 0.173 0.38-.00-.00-.01 .63 .28 .18 0.100 674 591 601 674 11.9 40496.529 20.28 10.67 0.404 -0.017 6.7 0.392 0.198 0.42-.01-.04 .00 .66 .44 .19 0.150 556 508 515 552 11.3 55427.017 23.87 10.66 0.406 -0.030 8.4 0.390 0.204 0.42-.00-.03-.01 .76 .31 .18 0.200 705 631 646 702 11.1 55139.755 22.94 10.65 0.442 -0.066 9.0 0.443 0.204 0.39 .14-.01 .02 1.0 .60 .26 0.250 596 540 551 592 8.7 47145.913 20.59 10.65 0.447 -0.074 8.1 0.421 0.238 0.46 .02-.04 .01 .82 .46 .20 0.300 465 422 432 464 14.2 43413.291 19.71 10.65 0.453 -0.033 6.2 0.455 0.190 0.40 .00-.09 .01 .84 .68 .25 0.350 449 411 421 449 13.6 44860.141 17.60 10.65 0.481 -0.097 6.7 0.458 0.215 0.44-.02-.05 .01 .71 .45 .20 0.400 513 454 473 511 10.1 40971.871 16.57 10.66 0.522 -0.187 6.8 0.528 0.245 0.44-.04-.01-.01 .76 .52 .21 0.450 437 389 402 434 15.1 35587.362 12.43 10.65 0.453 -0.035 4.6 0.444 0.194 0.42 .05 .02 .02 1.0 .52 .21 0.500 325 303 311 322 21.5 46715.494 13.30 10.62 0.513 -0.084 5.1 0.477 0.194 0.36 .08-.07 .07 1.3 .82 .26 0.550 344 319 329 343 19.5 69427.861 17.45 10.64 0.425 0.080 6.1 0.413 0.169 0.38-.18-.09 .03 1.4 .86 .26 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 rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 2977 2082 2127 2965 11.2 48986.268 25.20 10.69 0.453 -0.062 9.1 0.441 0.214 0.40-.02-.00 .00 .38 .22 .18 0.050 2742 1998 2039 2731 10.6 54630.241 27.82 10.68 0.437 -0.055 9.4 0.432 0.220 0.43 .03-.02 .01 .48 .30 .19 0.100 2461 1817 1841 2455 8.0 64264.317 30.82 10.71 0.395 0.002 10.0 0.386 0.196 0.42 .01-.01-.01 .36 .24 .18 0.150 2127 1608 1626 2123 6.3 66865.741 30.18 10.71 0.419 -0.023 11.0 0.406 0.189 0.39 .03 .01-.01 .36 .24 .16 0.200 1666 1312 1319 1665 4.4 75556.208 34.03 10.74 0.399 -0.014 11.8 0.394 0.204 0.42 .01 .00-.01 .40 .28 .17 0.250 1873 1442 1456 1868 4.0 75983.670 34.60 10.73 0.372 0.001 10.8 0.362 0.193 0.40 .01-.01-.01 .32 .22 .16 0.300 1923 1444 1455 1920 4.5 85092.875 35.92 10.72 0.372 0.010 11.4 0.365 0.184 0.39 .01-.01-.00 .39 .25 .15 0.350 2045 1552 1570 2041 5.4 78513.512 35.57 10.70 0.385 0.021 12.2 0.370 0.195 0.42-.01 .00-.01 .46 .28 .16 0.400 2249 1670 1689 2247 7.3 67527.803 31.73 10.68 0.413 -0.016 10.8 0.399 0.186 0.38-.03-.02-.00 .51 .29 .18 0.450 2176 1638 1659 2174 7.8 67388.180 29.81 10.69 0.417 0.031 10.7 0.404 0.202 0.45-.01-.00-.00 .43 .22 .15 0.500 2716 1870 1884 2714 7.4 74351.523 32.01 10.69 0.413 0.045 13.1 0.398 0.175 0.40 .00-.01 .00 .37 .20 .15 0.550 2045 1551 1573 2041 7.4 73622.944 33.63 10.69 0.418 -0.007 11.2 0.403 0.203 0.43-.01-.02 .01 .46 .28 .16 0.600 2120 1590 1606 2116 6.1 74940.010 34.07 10.70 0.391 0.013 11.0 0.371 0.203 0.43 .02-.02 .01 .46 .32 .17 0.650 1813 1406 1422 1812 5.2 82308.873 35.73 10.71 0.369 0.027 11.1 0.359 0.177 0.38 .01-.01 .01 .32 .23 .16 0.700 1506 1209 1217 1505 3.9 87468.973 38.55 10.73 0.377 0.048 11.6 0.364 0.180 0.39-.02 .00 .01 .30 .20 .14 0.750 1838 1401 1423 1835 4.3 73696.634 35.26 10.72 0.408 -0.024 11.6 0.395 0.205 0.42-.02-.01 .01 .27 .19 .14 0.800 2070 1564 1593 2065 7.1 69299.748 32.27 10.71 0.368 0.020 10.0 0.358 0.188 0.40-.02 .00 .01 .44 .19 .16 0.850 2415 1792 1833 2408 8.4 61004.581 30.25 10.70 0.400 0.007 9.8 0.381 0.218 0.46-.02-.00 .00 .39 .24 .17 0.900 2703 1952 1994 2693 10.5 51187.987 25.99 10.70 0.416 -0.039 8.7 0.398 0.219 0.44-.01 .00 .01 .41 .20 .17 0.950 2554 1850 1883 2545 12.0 51233.106 25.97 10.69 0.419 -0.005 8.8 0.405 0.197 0.42-.01 .00-.00 .35 .17 .17 1.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) PeakCts # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 4 4 4 4 25.0 861.546 2.15 10.95 0.348 0.056 0.8 0.226 0.682 1.52 .03-.00-.05 .10 .06 .23 1314.117 860 679 679 860 7.3 9709.483 10.69 10.78 0.495 -0.433 4.6 0.510 0.325 0.49-.02-.01-.02 .13 .05 .17 2628.234 2895 1922 1938 2895 4.3 26045.555 18.50 10.75 0.390 -0.189 6.1 0.395 0.262 0.45-.01-.01-.02 .14 .07 .16 5256.469 13200 3698 3767 13194 6.2 39040.184 21.68 10.73 0.562 -0.190 9.9 0.543 0.279 0.48-.01 .00-.00 .16 .10 .16 10512.938 14174 3824 3909 14154 7.1 71962.973 29.95 10.70 0.402 0.047 10.3 0.390 0.218 0.47-.01 .00-.00 .23 .15 .16 21025.875 8751 3442 3562 8712 8.8 91474.321 37.92 10.66 0.380 0.043 12.5 0.363 0.213 0.48-.02-.00 .00 .38 .24 .16 42051.750 3301 1885 1956 3274 11.8 120219.47 48.61 10.64 0.309 0.036 12.4 0.299 0.212 0.47 .03-.04 .02 .88 .48 .19 84103.500 716 512 534 712 14.1 189728.88 70.27 10.65 0.229 0.125 21.6 0.231 0.202 0.46 .20-.15 .07 1.7 1.0 .28 168207.000 110 97 101 110 12.7 174635.69 75.97 10.68 0.229 0.059 21.5 0.258 0.305 0.53 .29-.19 .03 1.2 1.2 .31 336414.000 8 8 8 8 12.5 398210.90 246.87 10.61 0.256 0.144 62.1 0.239 0.297 0.47-.08 .12-.12 .30 .34 .23 672828.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 1.189 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 2.378 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 3.566 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 4.755 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 5.944 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 7.133 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 8.322 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 9.510 23801 4324 4555 23720 11.5 56929.052 24.25 10.57 0.527 -0.122 12.0 0.507 0.293 0.49 .00-.01 .01 .51 .30 .18 10.699 20218 4077 4168 20203 2.7 80111.705 42.31 10.85 0.297 0.102 9.0 0.291 0.174 0.49-.01-.01-.01 .20 .16 .14 11.888 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) ErrX # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 225 186 211 216 38.2 12281.424 5.70 10.58 0.552 -0.277 2.8 0.633 0.341 0.66-2.1-.31-.01 2.5 1.6 .48 -1.380 51 47 51 51 41.2 10035.216 4.30 10.56 1.182 -1.066 3.7 1.756 0.432 0.51-1.3-.27-.10 1.3 1.1 .39 -1.260 71 67 68 70 28.2 16921.663 7.70 10.61 0.656 -0.380 4.2 0.690 0.283 0.46-1.2-.05-.08 1.2 .84 .34 -1.140 107 101 107 106 30.8 11734.002 4.97 10.57 0.777 -0.457 3.2 0.822 0.297 0.45-1.1-.01-.09 1.1 .62 .32 -1.020 136 123 133 136 27.9 12604.002 6.08 10.58 0.788 -0.497 4.4 0.834 0.418 0.61-.95-.00-.09 .95 .56 .33 -0.900 174 155 168 172 31.6 15154.852 6.71 10.59 1.094 -0.935 6.3 1.171 0.459 0.48-.84-.03-.09 .84 .56 .31 -0.780 262 233 248 257 27.1 16520.965 7.85 10.59 0.736 -0.372 4.9 0.718 0.307 0.50-.71-.07-.05 .72 .47 .29 -0.660 367 327 344 362 25.9 14918.630 7.66 10.60 0.648 -0.364 4.5 0.663 0.327 0.54-.59-.00-.04 .60 .42 .28 -0.540 570 511 528 566 23.0 18464.139 9.31 10.61 0.662 -0.324 4.8 0.679 0.268 0.45-.48-.03-.04 .48 .32 .25 -0.420 1114 922 948 1108 18.4 19550.712 11.02 10.62 0.621 -0.325 5.5 0.621 0.268 0.43-.35-.02-.02 .36 .25 .24 -0.300 2600 1779 1812 2592 10.2 30703.393 17.45 10.66 0.500 -0.200 6.9 0.492 0.225 0.41-.23-.01-.02 .23 .17 .18 -0.180 8655 3131 3181 8648 4.0 72244.391 35.09 10.73 0.364 0.026 10.0 0.353 0.204 0.46-.11-.00-.02 .12 .10 .12 -0.060 16239 3663 3715 16231 3.0 87215.566 39.10 10.72 0.389 -0.003 13.1 0.375 0.196 0.49 .00 .01-.00 .04 .09 .12 0.060 8924 3009 3053 8917 4.2 75208.101 34.62 10.74 0.379 0.081 10.5 0.373 0.190 0.46 .11 .00 .01 .11 .11 .13 0.180 1916 1456 1485 1913 14.7 37847.639 19.09 10.64 0.606 -0.151 9.3 0.571 0.260 0.44 .23-.01 .02 .23 .20 .22 0.300 872 749 773 867 22.1 26812.349 13.03 10.61 0.731 -0.334 7.9 0.709 0.294 0.44 .35-.03 .05 .36 .29 .26 0.420 472 420 436 466 27.1 24940.023 12.10 10.61 0.677 -0.325 6.6 0.669 0.271 0.41 .48-.01 .06 .48 .31 .29 0.540 331 301 318 327 25.1 26089.042 10.94 10.57 0.676 -0.326 25.3 0.650 0.277 0.39 .59-.04 .09 .59 .41 .28 0.660 241 229 238 238 34.4 18796.186 7.31 10.57 0.866 -0.479 5.9 0.893 0.294 0.39 .72-.03 .09 .72 .49 .30 0.780 147 132 137 147 33.3 20254.821 7.24 10.57 0.685 -0.199 4.3 0.715 0.187 0.30 .84-.06 .12 .84 .44 .30 0.900 106 96 103 103 38.7 11261.321 4.03 10.57 1.151 -0.618 6.2 1.064 0.370 0.46 .95-.03 .14 .95 .50 .31 1.020 66 62 65 66 28.8 18292.368 6.18 10.57 0.677 -0.124 3.9 0.663 0.210 0.40 1.1-.18 .16 1.1 .69 .32 1.140 65 55 62 64 38.5 8527.931 3.46 10.55 1.100 -0.804 3.6 1.114 0.324 0.38 1.2-.20 .14 1.2 .67 .37 1.260 39 36 37 38 53.8 7858.220 2.67 10.58 1.456 -1.088 5.8 1.467 0.507 0.46 1.3-.12 .13 1.3 .58 .34 1.380 269 240 250 262 50.2 10589.351 3.01 10.55 0.911 -0.567 5.8 0.846 0.365 0.52 2.9-.26 .29 3.5 1.6 .50 1.500 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) ErrY # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 116 112 115 116 36.2 18492.505 8.18 10.69 0.466 -0.182 3.7 0.494 0.280 0.54 .18-2.7 .45 3.4 3.0 .78 -1.380 18 18 18 18 22.2 13348.595 5.79 10.66 0.787 -0.770 5.3 0.785 0.931 1.22-.20-1.3 .25 2.2 1.3 .43 -1.260 24 24 24 24 25.0 13957.767 6.03 10.64 0.630 -0.461 4.2 0.636 0.256 0.42 .19-1.2 .30 2.0 1.2 .42 -1.140 35 33 34 35 31.4 11502.454 5.13 10.62 1.137 -0.818 5.7 1.255 0.430 0.50 .67-1.1 .19 1.9 1.1 .38 -1.020 55 53 55 55 34.5 9876.809 5.14 10.61 1.227 -1.050 6.1 1.165 0.407 0.43 .40-.96 .17 1.6 .96 .40 -0.900 82 80 81 82 20.7 15374.740 7.90 10.60 1.244 -0.905 8.6 1.121 0.462 0.51-.08-.84 .08 1.2 .84 .38 -0.780 117 114 115 117 35.0 12669.330 6.27 10.58 1.052 -0.804 6.9 0.985 0.407 0.47 .23-.71 .15 1.4 .71 .33 -0.660 201 194 195 201 24.9 19646.466 9.15 10.58 0.963 -0.635 7.5 0.933 0.337 0.42 .14-.60 .06 .86 .60 .31 -0.540 326 302 311 322 26.7 17758.655 7.70 10.56 1.234 -0.901 8.7 1.207 0.336 0.33 .01-.47 .03 .74 .47 .29 -0.420 649 577 598 642 21.4 23810.702 10.70 10.57 1.062 -0.696 9.9 1.046 0.361 0.42-.01-.35 .02 .63 .35 .26 -0.300 1651 1334 1366 1643 16.0 30871.639 15.15 10.60 0.787 -0.384 10.1 0.754 0.305 0.47-.01-.23 .01 .45 .23 .22 -0.180 6516 3311 3380 6496 8.4 57965.441 27.79 10.66 0.457 0.074 9.7 0.426 0.191 0.46-.02-.10 .00 .27 .11 .17 -0.060 24416 4240 4373 24386 3.5 81772.012 37.77 10.75 0.349 0.035 10.9 0.342 0.189 0.50-.01 .00-.01 .16 .03 .13 0.060 6912 3209 3282 6895 8.0 64903.867 30.60 10.67 0.461 -0.075 12.2 0.447 0.240 0.46-.01 .10-.00 .23 .11 .15 0.180 1504 1243 1268 1501 16.9 29644.889 15.16 10.61 0.636 -0.289 8.5 0.605 0.283 0.46 .01 .23 .00 .49 .23 .21 0.300 632 577 590 631 21.5 21282.811 10.39 10.59 0.643 -0.291 6.1 0.617 0.285 0.46 .04 .35-.01 .73 .35 .24 0.420 278 256 266 273 27.3 17859.896 7.68 10.56 0.702 -0.309 5.5 0.695 0.282 0.45-.04 .48-.02 .77 .48 .29 0.540 160 151 153 159 33.1 15202.506 6.80 10.55 1.016 -0.754 6.9 1.000 0.254 0.30 .08 .59 .02 1.3 .59 .31 0.660 89 87 88 89 33.7 11227.858 4.87 10.56 1.514 -1.340 11.3 1.479 0.462 0.43 .02 .71-.03 1.5 .71 .33 0.780 62 62 62 62 30.6 16257.187 5.88 10.57 0.938 -0.444 6.5 0.836 0.372 0.53-.02 .83-.11 1.1 .83 .29 0.900 46 45 46 46 41.3 15081.728 5.52 10.56 0.391 -0.104 2.7 0.311 0.256 0.64 .14 .96-.04 1.8 .96 .41 1.020 26 26 26 26 26.9 11300.162 4.70 10.58 0.576 -0.129 2.7 0.512 0.413 0.91-.12 1.1 .02 1.3 1.1 .31 1.140 24 23 24 24 66.7 4370.777 1.21 10.52 2.971 -4.477 4.4 3.287 0.504 0.26-.03 1.2 .02 2.2 1.2 .36 1.260 20 20 20 20 40.0 8650.069 4.39 10.57 0.447 -0.181 2.2 0.416 0.408 0.83 .79 1.3 .05 2.6 1.3 .40 1.380 60 56 59 60 43.3 8775.513 2.84 10.50 1.239 -1.069 3.5 1.213 0.421 0.53 .32 2.0 .28 3.5 2.1 .54 1.500 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) ErrZ # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ -1.500 5 5 5 5 0.0 6237.820 8.51 10.63 0.301 -0.300 2.3 0.347 0.132 0.31 .18 .03-1.9 .23 .05 2.0 -1.380 2 2 2 2 50.0 8347.450 3.25 10.59 2.286 -2.286 7.6 5.796 1.240 0.71 .09 .16-1.4 .11 .17 1.4 -1.260 9 8 9 9 0.0 19890.841 24.43 10.68 0.721 -0.714 6.5 0.579 0.486 0.52 .34 .00-1.2 .52 .14 1.2 -1.140 7 7 7 7 14.3 19320.921 17.95 10.74 1.214 -1.173 13.0 0.991 0.539 0.55-.01-.04-1.1 .51 .13 1.1 -1.020 8 7 8 8 25.0 6647.313 5.07 10.77 0.334 -0.162 2.6 0.293 0.238 0.56 .16 .13-.95 .34 .37 .95 -0.900 21 21 21 21 9.5 9670.214 8.46 10.73 0.308 -0.079 2.5 0.223 0.292 0.81 .02-.04-.83 .30 .13 .83 -0.780 34 31 33 34 23.5 43081.280 22.48 10.70 0.365 0.279 4.2 0.369 0.126 0.37-.37-.19-.70 1.2 1.0 .70 -0.660 102 96 101 101 21.6 44025.834 22.40 10.69 0.392 -0.044 7.4 0.391 0.188 0.36-.14-.06-.58 .79 .60 .58 -0.540 300 279 285 299 35.3 34718.572 17.34 10.64 0.623 -0.063 7.2 0.593 0.246 0.47-.20-.00-.47 .91 .59 .47 -0.420 979 830 855 974 25.4 27247.400 15.00 10.66 0.693 -0.229 7.3 0.684 0.261 0.42-.21-.01-.35 .72 .41 .35 -0.300 2554 1831 1872 2546 15.3 29992.353 17.00 10.65 0.712 -0.404 9.6 0.694 0.332 0.47-.12-.01-.23 .48 .27 .23 -0.180 8371 3571 3672 8347 6.2 66213.875 31.14 10.69 0.381 -0.019 9.6 0.368 0.228 0.47-.03-.00-.11 .21 .13 .11 -0.060 19820 4074 4185 19793 3.2 83411.027 36.76 10.74 0.350 0.050 10.7 0.339 0.190 0.50-.01 .01-.00 .11 .09 .03 0.060 7708 3361 3423 7695 6.5 65518.057 31.55 10.69 0.451 -0.010 11.5 0.440 0.210 0.46 .01-.00 .11 .23 .14 .11 0.180 2542 1758 1796 2533 15.7 40430.266 21.93 10.64 0.625 -0.159 13.7 0.609 0.236 0.41 .07-.04 .23 .53 .30 .23 0.300 920 782 802 916 26.6 23654.479 12.37 10.62 0.878 -0.379 9.7 0.841 0.359 0.49 .18-.08 .35 .85 .49 .35 0.420 315 288 298 311 32.1 21084.229 9.26 10.59 1.032 -0.593 12.5 0.978 0.421 0.49 .37-.10 .47 1.5 .73 .47 0.540 159 152 155 159 32.7 38806.701 13.83 10.61 0.598 -0.026 11.6 0.572 0.215 0.42 .35-.20 .59 1.8 1.0 .59 0.660 77 74 76 77 26.0 41730.535 11.19 10.55 0.554 -0.058 10.9 0.557 0.187 0.35 .99-.27 .71 2.9 1.2 .71 0.780 33 33 33 33 27.3 25649.939 6.57 10.60 0.331 0.115 2.6 0.327 0.224 0.55 1.9-.69 .83 3.5 2.1 .83 0.900 24 23 24 24 41.7 11220.976 2.97 10.54 1.402 -1.231 4.7 1.375 0.302 0.28 1.3-.75 .95 5.0 2.3 .95 1.020 5 5 5 5 80.0 4663.574 2.54 10.57 0.615 -0.619 1.5 0.615 0.613 0.69-.37-.80 1.1 1.1 2.6 1.1 1.140 6 6 6 6 50.0 16118.935 6.09 10.62 0.630 0.011 5.1 0.499 0.313 0.60-.57-2.4 1.2 6.1 3.5 1.2 1.260 4 4 4 4 0.0 14564.325 5.63 10.53 0.255 0.199 1.2 0.159 0.254 0.80 .43-1.5 1.3 1.2 2.7 1.3 1.380 14 13 14 14 50.0 3624.729 2.35 10.61 4.434 -4.573 8.1 4.328 3.367 1.17-.28-3.6 1.8 1.6 4.8 1.9 1.500 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) #Equivs # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 96 0 96 0 12.5 24461.870 24.13 10.60 0.000 0.000 0.0 0.000 0.000 0.00-.01-.03-.01 .92 .22 .20 1.000 406 95 203 406 12.1 26813.879 24.64 10.62 0.226 0.000 3.5 0.000 0.461 0.00-.20-.01-.01 1.0 .46 .24 2.000 915 264 305 915 10.4 24043.340 21.92 10.67 0.264 -0.000 4.2 0.196 0.442 1.94-.12-.01-.02 .81 .38 .26 3.000 1680 413 420 1680 8.8 24130.142 20.45 10.69 0.268 0.000 4.2 0.212 0.340 1.41-.06-.02-.03 .58 .26 .20 4.000 1900 379 380 1900 8.4 31102.236 23.00 10.71 0.349 0.000 9.2 0.289 0.408 1.20-.03-.01-.02 .53 .27 .20 5.000 2154 359 359 2154 8.1 35689.302 24.31 10.70 0.319 0.000 5.5 0.273 0.330 1.05-.00-.02-.01 .64 .29 .19 6.000 1904 271 272 1904 11.7 40200.082 24.63 10.70 0.384 0.000 5.9 0.348 0.287 0.72 .02-.02-.01 .70 .35 .19 7.000 2752 343 344 2752 12.4 37233.502 20.69 10.71 0.369 0.000 6.6 0.345 0.281 0.57-.01-.01-.01 .55 .32 .16 8.000 3123 347 347 3123 10.2 49968.541 26.05 10.72 0.393 0.000 8.1 0.373 0.223 0.41-.01-.01-.00 .46 .28 .16 9.000 29089 1978 1978 29089 6.1 83463.352 34.26 10.70 0.413 0.000 12.7 0.403 0.157 0.35 .01-.00 .01 .23 .20 .15 10.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Compon# # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 1.000 44019 4449 4704 43923 7.5 67576.883 31.59 10.70 0.402 0.000 10.6 0.389 0.216 0.50-.00-.01 .00 .40 .24 .17 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 rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Angstms # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 9999.000 9456 541 542 9456 3.1 157969.50 54.46 10.73 0.426 0.000 24.0 0.412 0.181 0.46-.00 .01 .01 .12 .10 .15 1.723 7500 480 487 7500 6.0 67023.473 24.03 10.68 0.387 0.000 9.9 0.373 0.222 0.50 .02 .00 .01 .20 .17 .17 1.368 5397 475 478 5397 6.8 60570.625 29.45 10.71 0.401 -0.000 9.3 0.389 0.278 0.46 .05 .00 .00 .15 .16 .13 1.195 4881 469 476 4881 9.1 43046.576 22.55 10.72 0.399 -0.000 7.2 0.386 0.280 0.51 .03-.01-.00 .20 .28 .15 1.086 4251 454 462 4250 10.9 35492.592 19.38 10.71 0.391 0.000 6.1 0.379 0.250 0.47-.06-.01-.00 .26 .26 .15 1.008 3865 459 470 3864 13.5 26532.187 16.29 10.70 0.367 -0.000 4.9 0.354 0.272 0.55-.05-.02-.00 .36 .30 .16 0.949 3193 448 461 3188 12.1 21490.559 13.27 10.67 0.344 0.000 4.1 0.335 0.260 0.59-.00-.01-.01 .73 .33 .18 0.901 2471 446 461 2470 5.9 23548.930 18.69 10.72 0.269 0.000 4.3 0.259 0.194 0.71 .08-.04-.01 .89 .40 .22 0.862 1782 396 447 1763 6.1 21762.503 21.02 10.68 0.245 0.000 4.0 0.235 0.206 0.77-.07-.02-.03 .53 .31 .22 0.829 1223 281 420 1154 8.7 18156.813 18.83 10.59 0.221 -0.000 3.5 0.209 0.259 1.04-.19-.03-.02 1.1 .42 .24 0.800 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Intens # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 7272 1977 2067 7240 41.4 1866.232 1.56 10.65 2.397 -2.596 4.8 2.306 1.502 0.49 .02-.01 .01 .72 .42 .25 4699.219 4637 1950 1995 4628 5.0 6986.998 5.63 10.67 1.472 -1.299 6.9 1.422 0.762 0.47-.00-.01 .01 .48 .28 .21 9398.438 6402 2384 2456 6380 0.6 13790.377 9.99 10.68 1.071 -0.879 9.2 1.045 0.554 0.45-.02-.01-.00 .38 .25 .16 18796.875 7686 2392 2456 7668 0.0 27126.617 16.22 10.70 0.695 -0.455 10.5 0.676 0.411 0.47-.02-.00-.00 .31 .18 .14 37593.750 7196 2004 2036 7190 0.0 53762.574 24.84 10.72 0.493 -0.206 12.3 0.480 0.304 0.46-.01-.00-.01 .21 .14 .11 75187.500 5796 1298 1318 5788 0.0 105961.69 34.79 10.74 0.343 0.015 13.0 0.336 0.232 0.44 .01 .00-.00 .18 .13 .11 150375.000 3244 655 658 3243 0.0 207157.50 49.81 10.75 0.289 0.155 15.8 0.279 0.189 0.47 .01 .00 .00 .16 .10 .11 300750.000 1279 252 253 1279 0.0 408065.52 72.90 10.80 0.289 0.189 23.1 0.280 0.161 0.42 .01 .01 .01 .10 .07 .12 601500.000 466 78 78 466 0.0 803333.77 102.09 10.84 0.285 0.260 31.0 0.276 0.171 0.47-.00 .01 .01 .08 .06 .11 1203000.0 41 11 11 41 0.0 1526780.5 129.56 10.87 0.322 0.316 41.2 0.311 0.157 0.53 .01 .02-.02 .07 .06 .10 2406000.0 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) #Sigmas # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 3070 1554 1592 3058100.0 1110.077 0.48 10.57 5.565 -9.201 6.8 5.310 1.636 0.42 .08-.03 .02 1.0 .56 .28 1.840 2091 1126 1153 2082 10.2 3661.525 2.60 10.63 3.441 -3.279 6.3 3.304 1.082 0.42 .01-.01 .02 .53 .38 .27 3.385 3923 1624 1660 3917 0.0 6404.627 4.82 10.65 2.398 -2.200 7.6 2.324 0.827 0.41-.01-.01 .01 .48 .30 .22 6.229 6418 2170 2238 6398 0.0 12893.601 8.81 10.68 1.177 -0.881 8.1 1.144 0.539 0.46-.01-.01 .00 .41 .27 .19 11.461 10119 2693 2769 10098 0.0 28210.532 16.35 10.70 0.603 -0.276 9.0 0.581 0.336 0.46-.02-.00-.01 .26 .17 .13 21.089 10664 2363 2425 10645 0.0 67584.853 29.23 10.73 0.378 -0.013 11.0 0.368 0.231 0.48-.01-.00-.01 .19 .13 .10 38.802 5785 1165 1185 5776 0.0 171067.03 51.68 10.76 0.308 0.137 15.8 0.298 0.170 0.46 .00 .00-.00 .13 .09 .10 71.395 1658 331 332 1658 0.0 393814.69 92.47 10.85 0.284 0.154 24.2 0.274 0.161 0.45 .00 .01 .01 .11 .07 .11 131.364 274 78 78 274 0.0 706872.49 162.15 11.04 0.223 0.179 34.4 0.226 0.161 0.42 .00 .01 .01 .11 .07 .12 241.705 17 13 13 17 0.0 781668.00 288.29 11.04 0.232 0.187 75.4 0.258 0.302 0.47 .00 .03-.01 .06 .06 .20 444.729 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Rsym # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 2113 1610 1633 2113 1.7 64877.934 35.81 10.72 0.015 0.000 0.4 0.080 0.178 0.38-.00 .00-.01 .30 .22 .16 0.030 2034 1589 1609 2034 1.6 66597.479 37.08 10.73 0.045 0.007 1.2 0.084 0.197 0.44-.01-.01-.01 .28 .22 .15 0.060 2102 1602 1634 2102 1.4 68649.334 36.97 10.73 0.075 0.016 2.1 0.105 0.179 0.40-.01 .00-.00 .38 .25 .15 0.090 2107 1594 1623 2107 1.5 68214.740 36.21 10.73 0.105 0.037 2.9 0.117 0.190 0.43-.03 .00-.01 .31 .18 .13 0.120 2131 1621 1648 2131 1.8 67532.697 35.21 10.72 0.134 0.053 3.6 0.142 0.192 0.44-.03-.00-.01 .32 .23 .17 0.150 2120 1606 1634 2120 2.1 70385.750 35.49 10.73 0.165 0.076 4.5 0.165 0.181 0.43-.03 .00-.01 .34 .23 .15 0.180 2248 1700 1724 2248 1.6 79384.743 37.76 10.74 0.196 0.116 5.6 0.198 0.167 0.40-.02-.00-.01 .34 .22 .15 0.210 2201 1655 1676 2201 1.2 84007.698 36.64 10.73 0.226 0.140 6.4 0.217 0.158 0.39-.02 .00-.01 .30 .20 .14 0.240 2253 1709 1736 2253 1.7 87810.229 36.55 10.73 0.255 0.180 7.2 0.239 0.164 0.43-.00-.01-.01 .43 .22 .14 0.270 2152 1648 1666 2152 2.0 84158.042 36.15 10.73 0.285 0.191 7.9 0.265 0.182 0.49 .00-.01-.01 .33 .21 .14 0.300 2061 1572 1582 2061 1.5 100528.82 39.44 10.74 0.315 0.233 9.2 0.294 0.149 0.41-.02-.00-.00 .40 .20 .15 0.330 1993 1523 1533 1993 1.7 98584.564 37.94 10.73 0.345 0.268 9.8 0.323 0.145 0.43 .01-.01 .02 .31 .18 .16 0.360 1941 1507 1511 1941 1.5 107043.60 38.00 10.72 0.375 0.295 10.6 0.354 0.128 0.37 .00-.01 .00 .34 .19 .14 0.390 1678 1366 1371 1678 2.2 101880.74 37.35 10.73 0.405 0.297 11.3 0.385 0.139 0.41 .01-.01 .01 .31 .16 .15 0.420 1486 1239 1243 1486 1.5 93477.131 36.26 10.73 0.435 0.317 11.6 0.403 0.143 0.41 .02-.00 .01 .33 .15 .13 0.450 1171 1002 1005 1171 2.6 92286.407 37.25 10.73 0.464 0.319 12.5 0.432 0.130 0.37 .01-.02 .01 .24 .29 .15 0.480 863 763 772 863 3.2 82016.735 36.49 10.72 0.493 0.300 12.6 0.459 0.159 0.42-.00-.01 .01 .28 .15 .14 0.510 679 614 618 679 3.7 64141.096 33.43 10.73 0.523 0.207 12.1 0.485 0.183 0.43-.01-.01 .00 .35 .23 .17 0.540 520 473 476 520 6.3 51491.900 29.56 10.71 0.555 0.051 11.4 0.512 0.196 0.41 .01-.01 .01 .36 .25 .17 0.570 10070 3670 3702 10070 26.2 20440.075 10.91 10.62 2.286 -2.270 23.8 2.176 1.015 0.48 .02-.01 .01 .56 .33 .21 0.600 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 10986 3880 3922 10986 23.1 22714.006 12.44 10.62 1.975 -1.994 22.9 1.881 0.962 0.49 .01-.01 .01 .53 .31 .20 -0.460 613 568 572 613 2.4 39122.126 27.28 10.71 0.440 -0.440 9.1 0.432 0.276 0.41-.01 .02-.01 .36 .15 .14 -0.420 663 603 606 663 3.0 46552.384 30.54 10.72 0.399 -0.399 9.0 0.379 0.253 0.39-.02 .00-.01 .23 .15 .15 -0.380 719 658 663 719 2.5 40723.013 27.89 10.72 0.360 -0.360 7.5 0.325 0.266 0.44-.04 .01 .00 .26 .15 .14 -0.340 750 684 695 750 2.4 44953.999 30.47 10.72 0.319 -0.319 7.1 0.299 0.254 0.43-.04 .02-.00 .43 .23 .15 -0.300 825 733 746 825 4.8 48371.132 31.98 10.72 0.280 -0.280 6.4 0.235 0.303 0.53-.04-.01-.01 .40 .25 .16 -0.260 931 828 842 931 1.9 46805.071 29.92 10.72 0.238 -0.238 5.3 0.211 0.224 0.40-.03 .00-.01 .45 .29 .14 -0.220 987 872 885 987 2.0 48232.371 30.91 10.72 0.200 -0.200 4.6 0.180 0.239 0.43-.01-.00-.02 .35 .21 .16 -0.180 1043 908 922 1043 2.6 50631.076 31.52 10.72 0.159 -0.159 3.7 0.147 0.245 0.47-.04 .00-.02 .29 .21 .17 -0.140 1214 1038 1059 1214 2.1 51072.612 32.00 10.72 0.120 -0.120 2.9 0.117 0.224 0.45-.04 .00-.01 .28 .18 .15 -0.100 1208 1044 1065 1208 2.2 61041.848 35.20 10.72 0.079 -0.079 2.1 0.103 0.204 0.42-.02 .00-.01 .39 .26 .15 -0.060 1297 1115 1128 1297 1.5 62922.970 35.81 10.73 0.039 -0.039 1.1 0.085 0.202 0.44-.01-.01-.02 .28 .24 .16 -0.020 1386 1149 1163 1386 1.8 64661.013 35.99 10.72 0.010 0.001 0.3 0.081 0.175 0.37 .00-.00-.01 .32 .25 .17 0.020 1464 1193 1216 1464 1.5 69204.297 37.36 10.72 0.040 0.040 1.1 0.080 0.175 0.39-.01-.00-.01 .26 .15 .13 0.060 1571 1257 1285 1571 1.0 74929.031 38.05 10.73 0.081 0.081 2.4 0.108 0.174 0.41-.02 .00-.00 .36 .22 .14 0.100 1663 1326 1344 1663 1.3 81233.571 37.93 10.73 0.120 0.120 3.6 0.134 0.162 0.39-.03 .00-.01 .32 .21 .14 0.140 1761 1396 1421 1761 1.8 79389.819 36.78 10.73 0.160 0.160 4.7 0.168 0.161 0.41-.03-.00-.01 .36 .25 .15 0.180 2010 1553 1573 2010 1.2 93364.153 38.96 10.75 0.200 0.200 6.1 0.206 0.142 0.38-.02-.00-.01 .30 .21 .15 0.220 2029 1536 1552 2029 1.1 105809.51 38.47 10.74 0.241 0.241 7.6 0.229 0.147 0.42-.00-.00-.01 .35 .16 .14 0.260 2072 1600 1617 2072 1.1 100804.01 37.61 10.74 0.280 0.280 8.5 0.266 0.149 0.44 .01-.01-.01 .33 .21 .14 0.300 1974 1505 1511 1974 1.2 123602.16 40.92 10.74 0.321 0.321 10.2 0.300 0.134 0.41 .01-.01 .00 .39 .18 .15 0.340 1906 1495 1497 1906 1.1 121309.03 39.04 10.72 0.360 0.360 11.0 0.339 0.123 0.39 .01-.02 .01 .27 .17 .16 0.380 1661 1342 1344 1661 1.8 128435.39 39.33 10.73 0.399 0.399 12.2 0.379 0.120 0.40 .03-.02 .02 .40 .20 .14 0.420 1306 1106 1106 1306 1.5 117301.65 37.77 10.73 0.439 0.439 12.8 0.405 0.122 0.40 .04-.02 .02 .29 .28 .15 0.460 1884 1349 1363 1884 11.1 88747.403 35.16 10.73 0.500 0.500 12.2 0.459 0.128 0.44 .04-.02 .02 .46 .25 .17 0.500 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_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 6090 2730 2806 6090 17.2 21540.956 14.58 10.69 0.034 0.000 0.5 0.098 0.189 0.41-.00-.01-.00 .63 .36 .21 1.000 5022 2667 2722 5022 11.6 25124.896 16.16 10.69 0.092 0.011 1.5 0.125 0.203 0.46 .00-.01-.01 .48 .31 .20 2.000 4099 2402 2431 4099 9.1 30444.196 17.75 10.70 0.140 0.024 2.5 0.157 0.199 0.45-.00 .00-.00 .50 .24 .18 3.000 3515 2222 2250 3515 6.2 35242.121 18.99 10.70 0.184 0.042 3.5 0.185 0.190 0.45-.01 .00-.00 .44 .22 .16 4.000 2957 1956 1976 2957 5.3 42573.300 22.50 10.71 0.199 0.053 4.5 0.194 0.185 0.43-.01-.00-.00 .38 .21 .14 5.000 2449 1742 1760 2449 6.0 49703.984 24.08 10.71 0.228 0.069 5.5 0.218 0.190 0.45-.02-.01-.01 .30 .20 .15 6.000 2147 1566 1574 2147 5.2 58064.338 26.53 10.71 0.245 0.075 6.5 0.238 0.175 0.41-.01-.00-.00 .36 .19 .14 7.000 1872 1377 1384 1872 5.8 66196.658 28.81 10.71 0.260 0.086 7.5 0.253 0.171 0.40-.02-.00-.00 .29 .19 .14 8.000 1601 1228 1229 1601 4.9 70048.787 30.23 10.71 0.281 0.100 8.5 0.266 0.174 0.42-.01-.01-.00 .22 .16 .12 9.000 1417 1088 1095 1417 5.1 77183.807 31.85 10.72 0.298 0.111 9.5 0.285 0.171 0.41-.01-.01 .00 .20 .13 .13 10.000 1229 954 958 1229 4.9 84617.085 33.59 10.72 0.312 0.107 10.5 0.298 0.161 0.38-.00-.01 .00 .34 .23 .15 11.000 1110 873 877 1110 5.1 88757.289 34.56 10.73 0.332 0.099 11.5 0.314 0.167 0.39-.00-.01 .01 .19 .20 .13 12.000 923 745 750 923 4.2 97046.590 35.93 10.72 0.348 0.118 12.5 0.330 0.157 0.37 .00-.00 .01 .22 .17 .13 13.000 809 673 673 809 4.9 104090.10 38.55 10.74 0.350 0.099 13.5 0.325 0.172 0.40-.01-.01-.00 .17 .12 .12 14.000 738 609 609 738 4.1 113353.62 39.49 10.72 0.366 0.127 14.5 0.354 0.161 0.39 .00 .01 .00 .16 .14 .13 15.000 595 494 495 595 3.7 126534.17 43.19 10.72 0.358 0.133 15.5 0.337 0.162 0.39 .01-.02 .01 .21 .21 .14 16.000 586 497 497 586 4.1 128292.51 43.75 10.73 0.377 0.140 16.5 0.350 0.161 0.39-.00 .00-.01 .17 .15 .13 17.000 537 462 463 537 2.6 140449.07 46.83 10.74 0.374 0.139 17.5 0.351 0.166 0.39-.00 .00 .00 .17 .14 .12 18.000 450 391 391 450 2.9 143127.28 46.02 10.72 0.403 0.116 18.5 0.389 0.168 0.39 .00 .00 .01 .15 .14 .12 19.000 416 363 364 416 2.4 146689.47 47.79 10.73 0.408 0.118 19.5 0.389 0.160 0.37 .02-.00 .02 .15 .16 .15 20.000 353 305 305 353 1.4 170382.08 52.98 10.73 0.387 0.124 20.5 0.374 0.154 0.36 .02 .01 .03 .15 .14 .17 21.000 346 295 296 346 1.4 166037.49 52.28 10.73 0.411 0.125 21.5 0.395 0.174 0.39 .01-.01 .02 .13 .13 .12 22.000 314 283 283 314 2.5 163640.44 51.03 10.69 0.441 0.084 22.5 0.415 0.166 0.36 .01-.01 .02 .17 .13 .13 23.000 268 242 242 268 1.9 178432.85 53.45 10.73 0.439 0.168 23.5 0.427 0.160 0.39 .00-.00 .01 .15 .12 .14 24.000 4080 1054 1054 4080 1.0 176594.51 58.61 10.67 0.803 -0.265 53.8 0.762 0.306 0.46 .01-.01 .02 .17 .21 .16 25.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Overall # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 44019 4449 4704 43923 7.5 67576.883 31.59 10.70 0.402 0.000 10.6 0.389 0.216 0.50-.00-.01 .00 .40 .24 .17 1.000 Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) Centric # Pairs Uniq Merg %<2s <#Sig> Rsym dI/I dI/s R+ Ranom Canom ErX ErY ErZ RmX RmY RmZ 0.000 5886 858 962 5855 12.7 80851.795 38.72 10.71 0.417 0.000 13.8 0.363 0.383 1.06 .00-.01 .01 .37 .25 .18 1.000 Coverage Statistics Integration of rudi005 ...1.1(1): component 1 in sample 1 (component 1 in rudi005_0m.raw) .......Shell...... Angstrms #Obs Theory %Compl Redund Rsym Pairs %Pairs Rshell #Sigma %<2s to 1.723 542 542 100.00 17.45 0.426 541 99.82 0.426 54.46 3.1 to 1.368 1029 1029 100.00 16.48 0.416 1021 99.22 0.387 24.03 6.0 to 1.195 1507 1507 100.00 14.83 0.414 1496 99.27 0.401 29.45 6.8 to 1.086 1983 1983 100.00 13.73 0.413 1965 99.09 0.399 22.55 9.1 to 1.008 2445 2445 100.00 12.88 0.411 2419 98.94 0.391 19.38 10.9 to 0.949 2915 2915 100.00 12.13 0.410 2878 98.73 0.367 16.29 13.5 to 0.901 3376 3376 100.00 11.42 0.408 3326 98.52 0.344 13.27 12.1 to 0.862 3837 3837 100.00 10.69 0.405 3772 98.31 0.269 18.69 5.9 to 0.829 4284 4299 99.65 9.99 0.403 4168 96.95 0.245 21.02 6.1 to 0.800 4704 4741 99.22 9.36 0.402 4449 93.84 0.221 18.83 8.7 Local LS refinement averages ============== 04/29/2026 15:58:20 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: 39 Averaged orientation ('UB') matrix: -0.0188029 0.0539961 -0.0171347 -0.0849536 -0.0059274 0.0131972 0.0201857 0.0253508 0.0395815 Weighted average cell constants: A B C Alpha Beta Gamma Vol 11.1986 16.6869 22.1785 90.000 90.000 90.000 4144.48 0.0001 0.0001 0.0002 0.000 0.000 0.000 0.11 Std deviations of the 39 input local LS results: 0.0067 0.0119 0.0125 0.000 0.000 0.000 4.63 Range of reflections used: Worst res Best res Min 2Theta Max 2Theta 16.6722 0.8000 5.301 148.987 Crystal system constraint: 5 (Orthorhombic) Parameter constraint mask: T (512 = 200[hex]) T: Crystal Translations Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.5395 0.0905 -0.0044 -0.2057 -0.2146 0.4899 Unconstrained global unit cell refinement ============== 04/29/2026 15:58:20 Performing final unit cell least squares on file X:\rudi005\work\rudi005_01._ma Input file contains 30295 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 33 reflections will be stored in memory per 100 reflections 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 (9998 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): 0.2800 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) 9998 0 9998 16.6943 0.8004 5.294 148.793 Orientation ('UB') matrix: -0.0188439 0.0539344 -0.0171400 -0.0849330 -0.0059619 0.0131379 0.0200290 0.0253695 0.0395876 A B C Alpha Beta Gamma Vol 11.20146 16.69435 22.17539 90.0330 90.0007 89.9802 4146.82 0.00007 0.00011 0.00014 0.0002 0.0002 0.0003 0.04 Corrected for goodness of fit: 0.00028 0.00040 0.00055 0.0009 0.0009 0.0010 0.17 Crystal system constraint: 0 (Unconstrained) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 52.561 28.643 152.093 Goniometer zeros (deg): 0.0000* 0.0273 0.0000* 0.0126 (*=never refined) Crystal translations (pixels): -0.0584 0.0957 -0.2837 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6439 -0.1377 0.0000 -0.2155 -0.2130 0.5001 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 4.89738e+06 4.21802e+05 3.79 3 0 0 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9998 9998 9443 Average input ESD (pix, pix, deg): 0.23608 0.20409 0.06863 Goodness of fit: 4.26145 4.41386 2.19402 Highest-magnitude correlations: 1 0.75989 EuPhi1 / EuOmega1 2 0.71836 Z-Translation1 / Y-Center1 3 0.53428 EuChi1 / Alpha1 4 0.44821 Yaw1 / Distance1 New orientation is in X:\rudi005\work\rudi005_0u.p4p Constrained global unit cell refinement ================= 04/29/2026 15:58:21 Performing final unit cell least squares on file X:\rudi005\work\rudi005_01._ma Input file contains 30295 reflections Refinement includes 1 sample Sample 1 contains component 1 Maximum allowed reflections = 9999 33 reflections will be stored in memory per 100 reflections 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 (9998 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): 0.2800 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) 9998 0 9998 16.6942 0.8003 5.294 148.860 Orientation ('UB') matrix: -0.0188397 0.0539382 -0.0171506 -0.0849357 -0.0059849 0.0131375 0.0200275 0.0253575 0.0395819 A B C Alpha Beta Gamma Vol 11.20129 16.69415 22.17592 90.000 90.000 90.000 4146.81 0.00007 0.00011 0.00014 0.000 0.000 0.000 0.04 Corrected for goodness of fit: 0.00029 0.00042 0.00056 0.000 0.000 0.000 0.17 Crystal system constraint: 5 (Orthorhombic) Parameter constraint mask: 0 (0 = 0[hex]) Eulerian angles (deg): 52.548 28.626 152.079 Goniometer zeros (deg): 0.0000* 0.0266 0.0000* 0.0126 (*=never refined) Crystal translations (pixels): -0.0606 0.1377 -0.2289 Detector corrections: X-Cen Y-Cen Dist Pitch Roll Yaw 0.6742 -0.1735 0.0002 -0.2190 -0.2118 0.5007 Refinement statistics: StartingRes FinalRes GOF #Cycles #Filtered Code 4.67028e+05 4.47609e+05 3.90 2 0 2 Overall statistics for terms in X, Y, and Z: X Y Z Number of nonzero-weight terms: 9998 9998 9443 Average input ESD (pix, pix, deg): 0.23608 0.20409 0.06863 Goodness of fit: 4.23483 4.72934 2.17533 Highest-magnitude correlations: 1 0.74353 EuPhi1 / EuOmega1 2 0.71688 Z-Translation1 / Y-Center1 3 0.45180 Yaw1 / Distance1 New orientation is in X:\rudi005\work\rudi005_0m.p4p End global unit cell refinement ========================= 04/29/2026 15:58:22