>>>> results of twinning detection >>>> resolution: 500.0 - 2.25 A >>>> sg= R3 a= 104.400 b= 104.400 c= 124.250 alpha= 90 beta= 90 gamma= 120 >>>> reflection file= porin.hkl >>>> reflections with |Fobs|/sigma_F < 0.0 rejected >>>> reflections with |Fobs| > 10000 * rms(Fobs) rejected >>>> theoretical total number of refl. in resol. range: 23999 ( 100.0 % ) >>>> number of unobserved reflections (no entry or |F|=0): 66 ( 0.3 % ) >>>> number of reflections rejected: 0 ( 0.0 % ) >>>> total number of reflections used: 23933 ( 99.7 % ) >>>> number of reflections in working set: 23933 ( 99.7 % ) ============================================================================== testing for perfect twinning column 1: bin number columns 2: upper resolution limit columns 3: lower resolution limit column 4: number of reflections in bin column 5: average resolution in bin column 6: <|I|^2> /()^2 column 7: <|F|>)^2/(<|F|^2> column 8: fraction of theoretically complete data <|I|^2> /()^2 is 2.0 for untwinned data, 1.5 for twinned data <|F|>)^2/(<|F|^2> is 0.785 for untwinned data, 0.865 for twinned data #bin | resolution range | #refl | 1 8.12 500.01 481 11.6016 1.8597 0.8063 0.9469 2 6.44 8.12 509 7.1613 1.8921 0.8264 0.9864 3 5.63 6.44 502 6.0042 1.6015 0.8615 0.9941 4 5.12 5.63 509 5.3576 1.8113 0.8416 0.9903 5 4.75 5.12 509 4.9234 1.6795 0.8545 0.9941 6 4.47 4.75 514 4.6003 1.9726 0.8228 0.9942 7 4.24 4.47 510 4.3488 1.6194 0.8617 0.9961 8 4.06 4.24 494 4.1487 1.6394 0.8653 0.9940 9 3.90 4.06 518 3.9796 1.6701 0.8542 0.9942 10 3.77 3.90 511 3.8322 1.6527 0.8594 1.0000 11 3.65 3.77 485 3.7096 1.6670 0.8597 1.0000 12 3.55 3.65 523 3.6004 2.0337 0.8147 0.9962 13 3.45 3.55 496 3.5000 1.6600 0.8540 1.0000 14 3.37 3.45 513 3.4134 1.7394 0.8433 1.0000 15 3.29 3.37 525 3.3305 1.6369 0.8724 1.0000 16 3.22 3.29 516 3.2567 1.6324 0.8653 1.0000 17 3.16 3.22 504 3.1882 1.5324 0.8773 1.0000 18 3.10 3.16 502 3.1285 1.5510 0.8686 1.0000 19 3.04 3.10 507 3.0710 1.5434 0.8649 1.0000 20 2.99 3.04 519 3.0172 1.5979 0.8639 1.0000 21 2.94 2.99 490 2.9684 1.6205 0.8555 1.0000 22 2.90 2.94 501 2.9218 1.6645 0.8544 1.0000 23 2.86 2.90 549 2.8778 1.7637 0.8524 1.0000 24 2.81 2.86 496 2.8342 1.5402 0.8710 1.0000 25 2.78 2.81 520 2.7956 1.5934 0.8699 1.0000 26 2.74 2.78 508 2.7584 1.6435 0.8508 1.0000 27 2.71 2.74 479 2.7245 1.5868 0.8674 1.0000 28 2.67 2.71 544 2.6904 1.5539 0.8720 1.0000 29 2.64 2.67 507 2.6584 1.6037 0.8625 1.0000 30 2.61 2.64 481 2.6283 1.5426 0.8727 1.0000 31 2.58 2.61 546 2.5990 1.6387 0.8533 1.0000 32 2.56 2.58 502 2.5710 1.6343 0.8585 1.0000 33 2.53 2.56 501 2.5443 1.6461 0.8594 1.0000 34 2.51 2.53 514 2.5190 1.7216 0.8447 1.0000 35 2.48 2.51 521 2.4938 1.7390 0.8439 1.0000 36 2.46 2.48 497 2.4710 1.6592 0.8554 1.0000 37 2.44 2.46 500 2.4479 1.5611 0.8739 1.0000 38 2.42 2.44 532 2.4256 1.6924 0.8597 1.0000 39 2.39 2.42 512 2.4049 1.6382 0.8568 1.0000 40 2.37 2.39 497 2.3840 1.5590 0.8614 1.0000 41 2.35 2.37 498 2.3645 1.6063 0.8553 1.0000 42 2.34 2.35 531 2.3455 1.6451 0.8616 1.0000 43 2.32 2.34 494 2.3267 1.5962 0.8643 1.0000 44 2.30 2.32 541 2.3088 1.7558 0.8438 1.0000 45 2.28 2.30 477 2.2910 1.6323 0.8609 1.0000 46 2.27 2.28 513 2.2744 1.5182 0.8894 1.0000 47 2.25 2.27 535 2.2580 1.5523 0.8878 0.9853 ---------------------------averages-over-all-bins----------------------------- <|I|^2> /()^2 = 1.6581 (2.0 for untwinned, 1.5 for twinned) <|F|>)^2/(<|F|^2> = 0.8574 (0.785 for untwinned, 0.865 for twinned) ------------------------------------------------------------------------------ ============================================================================== testing for partial twinning (using statistical method of Yeates) >>>> testing for twinning operator= h,-h-k,-l = 0.19495: twinning fraction= 0.305 (10554 reflections used) = 0.05152: twinning fraction= 0.303 (10554 reflections used) >>>> testing for twinning operator= h+k,-k,-l = 0.39128: twinning fraction= 0.109 (3670 reflections used) = 0.21541: twinning fraction= 0.098 (3670 reflections used) >>>> testing for twinning operator= -h,-k,l = 0.38104: twinning fraction= 0.119 (3878 reflections used) = 0.20745: twinning fraction= 0.106 (3878 reflections used) ==============================================================================