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Peter Zwart wrote:
Now a more serious advice, If you get a good solution in P3121 and you
have an indication that the data is twinned, I guess you stick with that
space group. The table below shows the statistics from space group
P3121 or the space group P6222? I wouldn't be worried out Rmerges, as
long as your I/sigI looks reasonable. Can you say something about
redundancies?
Thanks, I feared having to throw away the dataset!
The statistics are from space group P3121. Regarding rendundancies and
completness, these are the other tables output by scalepack:
Shell Summary of observation redundancies by shells:
Lower Upper No. of reflections with given No. of observations
limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 total
50.00 5.60 3 0 15 7 73 207 221 358 0 0 881
5.60 4.45 0 0 8 6 48 165 216 376 0 0 819
4.45 3.88 0 5 18 43 55 175 132 382 0 0 810
3.88 3.53 5 20 40 51 45 127 125 376 0 0 784
3.53 3.28 6 38 59 36 23 128 114 395 0 0 793
3.28 3.08 12 41 61 21 22 117 117 393 0 0 772
3.08 2.93 9 39 55 21 26 105 127 396 0 0 769
2.93 2.80 6 37 51 24 19 113 125 396 0 0 765
2.80 2.69 2 47 53 20 25 106 134 411 0 0 796
2.69 2.60 1 43 56 16 25 86 162 394 0 0 782
All hkl 44 270 416 245 361 1329 1473 3877 0 0 7971
Shell Average Redundancy Per Shell
Lower Upper
limit limit
50.00 5.60 8.2
5.60 4.45 8.5
4.45 3.88 8.2
3.88 3.53 8.0
3.53 3.28 8.0
3.28 3.08 8.0
3.08 2.93 8.1
2.93 2.80 8.1
2.80 2.69 8.0
2.69 2.60 7.8
All hkl 8.1
Shell Summary of observation redundancies:
Lower Upper % of reflections with given No. of observations
limit limit 0 1 2 3 4 5-6 7-8 9-12 13-19 >19 total
50.00 5.60 0.3 0.0 1.7 0.8 8.3 23.4 25.0 40.5 0.0 0.0 99.7
5.60 4.45 0.0 0.0 1.0 0.7 5.9 20.1 26.4 45.9 0.0 0.0 100.0
4.45 3.88 0.0 0.6 2.2 5.3 6.8 21.6 16.3 47.2 0.0 0.0 100.0
3.88 3.53 0.6 2.5 5.1 6.5 5.7 16.1 15.8 47.7 0.0 0.0 99.4
3.53 3.28 0.8 4.8 7.4 4.5 2.9 16.0 14.3 49.4 0.0 0.0 99.2
3.28 3.08 1.5 5.2 7.8 2.7 2.8 14.9 14.9 50.1 0.0 0.0 98.5
3.08 2.93 1.2 5.0 7.1 2.7 3.3 13.5 16.3 50.9 0.0 0.0 98.8
2.93 2.80 0.8 4.8 6.6 3.1 2.5 14.7 16.2 51.4 0.0 0.0 99.2
2.80 2.69 0.3 5.9 6.6 2.5 3.1 13.3 16.8 51.5 0.0 0.0 99.7
2.69 2.60 0.1 5.5 7.2 2.0 3.2 11.0 20.7 50.3 0.0 0.0 99.9
All hkl 0.5 3.4 5.2 3.1 4.5 16.6 18.4 48.4 0.0 0.0 99.5
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
50.00 5.60 3 10 19 26 38 86 235 646 881
5.60 4.45 6 11 16 18 32 100 284 535 819
4.45 3.88 2 7 18 34 60 155 568 242 810
3.88 3.53 4 7 14 32 84 250 613 171 784
3.53 3.28 12 24 62 104 203 442 678 115 793
3.28 3.08 18 56 110 175 325 532 722 50 772
3.08 2.93 36 90 195 284 441 662 758 11 769
2.93 2.80 46 129 251 374 537 711 764 1 765
2.80 2.69 85 222 382 511 645 765 792 4 796
2.69 2.60 76 264 434 587 717 775 782 0 782
All hkl 288 820 1501 2145 3082 4478 6196 1775 7971
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
50.00 5.60 0.3 1.1 2.1 2.9 4.3 9.7 26.6 73.1 99.7
5.60 4.45 0.7 1.3 2.0 2.2 3.9 12.2 34.7 65.3 100.0
4.45 3.88 0.2 0.9 2.2 4.2 7.4 19.1 70.1 29.9 100.0
3.88 3.53 0.5 0.9 1.8 4.1 10.6 31.7 77.7 21.7 99.4
3.53 3.28 1.5 3.0 7.8 13.0 25.4 55.3 84.9 14.4 99.2
3.28 3.08 2.3 7.1 14.0 22.3 41.5 67.9 92.1 6.4 98.5
3.08 2.93 4.6 11.6 25.1 36.5 56.7 85.1 97.4 1.4 98.8
2.93 2.80 6.0 16.7 32.6 48.5 69.6 92.2 99.1 0.1 99.2
2.80 2.69 10.7 27.8 47.9 64.0 80.8 95.9 99.2 0.5 99.7
2.69 2.60 9.7 33.7 55.4 75.0 91.6 99.0 99.9 0.0 99.9
All hkl 3.6 10.2 18.7 26.8 38.5 55.9 77.3 22.1 99.5
Cheers,
Michele Lunelli
Department of Cellular Microbiology
Max Planck Institute for Infection Biology
Campus Charité Mitte
Charitéplatz 1
D-10117 Berlin
Chiacchiera con i tuoi amici in tempo reale!
http://it.yahoo.com/mail_it/foot/*http://it.messenger.yahoo.com
