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[ccp4bb]: twinning detection (II)
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Dear all,
Thank you for your kind suggetions. I've check my data and I am sure that I
have not made a mistake in I or F's. And the reflection images do not show
the existence of ice or salt crystals. But my data really has a pseudo
translational vector.
The spacegroup is P4(3), a=b=109A, c=284A. 4 molecules in ASU.
The 4 moleclues are related by a pseudo 4-fold screw axis at c direction
(a=0, b=0.5, fractional) with a tranlation of 11A. However, it seems that
the screw axis dot not extend to the whole unit cell.
More than half of the reflections are very weak ( < 2 sigma).
Here is the result from scalepack:
Shell I/Sigma in resolution shells:
Lower Upper No. of reflections with I / Sigma less than
limit limit 0 1 2 3 5 10 20 >20 total
20.00 6.82 1682 2193 2550 2740 2963 3198 3520 1947 5467
6.82 5.45 1794 2445 2778 2955 3138 3416 3831 1596 5427
5.45 4.77 1919 2441 2721 2876 3072 3344 3781 1628 5409
4.77 4.34 1870 2329 2594 2774 2980 3275 3713 1599 5312
4.34 4.03 1909 2400 2684 2846 3032 3386 3855 1497 5352
4.03 3.79 1916 2473 2799 2994 3226 3560 4039 1341 5380
3.79 3.61 1803 2380 2807 3043 3307 3667 4205 1184 5389
3.61 3.45 1749 2447 2904 3149 3456 3919 4437 955 5392
3.45 3.32 1802 2585 3071 3356 3675 4094 4692 702 5394
3.32 3.20 1733 2607 3196 3488 3835 4327 4899 530 5429
3.20 3.10 1712 2646 3285 3585 3963 4517 4988 411 5399
3.10 3.02 1762 2744 3371 3737 4102 4659 5096 306 5402
3.02 2.94 1802 2807 3489 3897 4276 4756 5172 226 5398
2.94 2.86 1786 2850 3609 3996 4416 4878 5222 165 5387
2.86 2.80 1823 2971 3772 4156 4546 4965 5240 127 5367
All hkl 27062 38318 45630 49592 53987 59961 66690 14214 80904
Shell I/Sigma in resolution shells:
Lower Upper % of of reflections with I / Sigma less than
limit limit 0 1 2 3 5 10 20 >20 total
20.00 6.82 30.7 40.0 46.5 50.0 54.1 58.4 64.3 35.5 99.8
6.82 5.45 33.0 45.0 51.2 54.4 57.8 62.9 70.5 29.4 99.9
5.45 4.77 35.3 44.9 50.1 52.9 56.5 61.5 69.6 30.0 99.5
4.77 4.34 34.6 43.0 47.9 51.3 55.1 60.5 68.6 29.6 98.2
4.34 4.03 35.3 44.4 49.6 52.6 56.0 62.6 71.3 27.7 98.9
4.03 3.79 35.3 45.6 51.6 55.2 59.5 65.6 74.5 24.7 99.2
3.79 3.61 33.4 44.0 51.9 56.3 61.2 67.8 77.8 21.9 99.7
3.61 3.45 32.4 45.3 53.7 58.3 63.9 72.5 82.1 17.7 99.7
3.45 3.32 33.4 47.9 56.9 62.2 68.1 75.9 87.0 13.0 100.0
3.32 3.20 31.9 48.0 58.8 64.2 70.6 79.7 90.2 9.8 100.0
3.20 3.10 31.7 49.0 60.8 66.4 73.3 83.6 92.3 7.6 99.9
3.10 3.02 32.6 50.8 62.4 69.2 75.9 86.2 94.3 5.7 100.0
3.02 2.94 33.3 51.9 64.6 72.1 79.1 88.0 95.7 4.2 99.9
2.94 2.86 33.1 52.8 66.9 74.1 81.9 90.4 96.8 3.1 99.9
2.86 2.80 33.9 55.3 70.2 77.3 84.5 92.3 97.5 2.4 99.8
All hkl 33.3 47.2 56.2 61.1 66.5 73.8 82.1 17.5 99.6
In such case how can I know whether the data is twinned?
Thanks in advance.
Best,
Fan
PS: CNS gave the check statistics in resolution shells:
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>/(<|I|>)^2
column 7: (<|F|>)^2/<|F|^2>
column 8: fraction of theoretically complete data
<|I|^2>/(<|I|>)^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 9.89 20.00 1153 12.7730 5.7333 0.3819 0.7039
2 8.02 9.89 1077 8.8411 5.6025 0.4368 0.6508
3 7.05 8.02 1051 7.4933 5.0372 0.4497 0.6480
4 6.43 7.05 1045 6.7285 5.0025 0.4757 0.6564
5 5.98 6.43 1069 6.2047 4.5450 0.4813 0.6459
6 5.64 5.98 1078 5.8062 4.4521 0.4831 0.6622
7 5.36 5.64 1035 5.4972 4.7670 0.5170 0.6369
8 5.13 5.36 1003 5.2427 4.3709 0.5089 0.6249
9 4.94 5.13 1050 5.0341 3.8806 0.5257 0.6454
10 4.77 4.94 1023 4.8524 4.0424 0.5212 0.6288
11 4.62 4.77 1000 4.6940 4.1963 0.5173 0.6200
12 4.49 4.62 999 4.5566 3.9060 0.5320 0.6159
13 4.38 4.49 997 4.4342 3.9939 0.5333 0.6227
14 4.27 4.38 1045 4.3229 4.2874 0.5135 0.6423
15 4.17 4.27 988 4.2200 3.4972 0.5732 0.6133
16 4.09 4.17 1047 4.1287 3.9929 0.5382 0.6392
17 4.00 4.09 979 4.0440 4.3740 0.5380 0.6153
18 3.93 4.00 1055 3.9672 4.4091 0.5318 0.6537
19 3.86 3.93 1014 3.8934 3.9353 0.5396 0.6225
20 3.79 3.86 1012 3.8271 3.7867 0.5612 0.6305
21 3.73 3.79 1022 3.7634 4.3050 0.5472 0.6262
22 3.68 3.73 1100 3.7054 4.0124 0.5552 0.6782
23 3.62 3.68 1037 3.6493 4.2247 0.5479 0.6469
24 3.57 3.62 1054 3.5976 4.3048 0.5420 0.6583
25 3.52 3.57 1057 3.5494 4.7428 0.5344 0.6660
26 3.48 3.52 1100 3.5014 3.9066 0.5636 0.6517
27 3.44 3.48 1057 3.4572 3.9779 0.5829 0.6741
28 3.39 3.44 1055 3.4147 4.8184 0.5663 0.6549
29 3.36 3.39 1052 3.3751 4.1344 0.5767 0.6454
30 3.32 3.36 1084 3.3366 3.8702 0.5756 0.6716
31 3.28 3.32 1073 3.2995 4.0869 0.5795 0.6673
32 3.25 3.28 1121 3.2646 3.7595 0.5871 0.6903
33 3.21 3.25 1048 3.2307 3.7332 0.5978 0.6620
34 3.18 3.21 1108 3.1984 4.0920 0.6012 0.6667
35 3.15 3.18 1086 3.1675 3.5534 0.6152 0.6852
36 3.12 3.15 1036 3.1378 3.4910 0.6218 0.6549
37 3.09 3.12 1110 3.1091 3.8727 0.6165 0.6760
38 3.07 3.09 1122 3.0813 3.7887 0.6116 0.6841
39 3.04 3.07 1070 3.0542 3.7695 0.6283 0.6687
40 3.02 3.04 1039 3.0277 3.0640 0.6531 0.6465
41 2.99 3.02 1109 3.0033 4.1035 0.6325 0.6754
42 2.97 2.99 1060 2.9788 3.6140 0.6404 0.6709
43 2.94 2.97 1044 2.9552 3.8177 0.6344 0.6476
44 2.92 2.94 1082 2.9325 3.3001 0.6495 0.6594
45 2.90 2.92 1048 2.9105 3.3628 0.6731 0.6591
46 2.88 2.90 1043 2.8895 3.4731 0.6449 0.6580
47 2.86 2.88 1075 2.8684 3.5207 0.6660 0.6595
48 2.84 2.86 1104 2.8481 3.2404 0.6683 0.6651
49 2.82 2.84 1020 2.8286 4.1193 0.6408 0.6468
50 2.80 2.82 1033 2.8092 3.2242 0.6880 0.6432
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