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[ccp4bb]: Odd space group
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Hello,
I'm having trouble with a MAD dataset I've collected. The protein appears
to index well in P212121 (i.e. predictions match spots well) with the cell
being 57.6 68.5 125.4 90.000 90.000 90.000. However the Rmerge of the
data is high due to apparent problems with the space group I've chosen. The
Scalepack output shows many examples of:
0 17 7 150.0 154.5 3.93
0 -17 -7 a 37 9.8 320.4 100 27.1
0 -17 -7 a 143 0.3 60.9 0 18.8
0 17 -7 a 37 11.8 352.5 100 25.4
0 17 -7 a 144 -0.3 54.3 0 19.3
0 18 7 90.4 936.7 3.72
0 -18 -7 a 36 -0.7 576.3 0 82.8
0 -18 -7 a 142 9.6 1596.1 100 109.5
0 18 -7 a 37 0.7 640.0 0 84.9
0 18 -7 a 143 7.8 1530.5 100 123.8
4 20 30 108.3 1042.7 2.61
4 -20 -30 a+ 32 0.3 1675.2 0 97.9
-4 20 -30 a+ 148 -6.3 543.6 100 95.1
-4 -20 -30 a- 147 -5.8 628.9 100 95.1
4 20 -30 a- 33 -0.3 1616.2 0 128.2
7 1 13 135.0 1474.9 6.24
7 1 13 f+ 135 0.1 2059.8 0 129.2
-7 -1 13 f+ 46 -5.2 1026.7 98 134.7
7 -1 -13 f+ 55 -5.4 1033.4 99 122.3
-7 1 -13 f+ 126 0.4 2103.2 0 134.5
-7 -1 -13 f- 126 0.0 2036.4 0 155.1
7 1 -13 f- 55 -5.7 970.8 100 123.4
-7 1 13 f- 46 -6.1 897.2 100 122.5
7 -1 13 f- 135 -0.4 1983.4 0 124.8
etc. It appears that symmetry-related reflections aren't truly
symmetry-related (e.g. I have the wrong space group). I've even tried
indexing in P1 with the same result. Any idea what's going on here? I've
collected the data twice (different crystals) on different dates to try to
eliminate machine or crystal problems. Thanks for any help you can give me,
Hal
Dr. Hal Lewis
Biology Department
Brookhaven National Laboratory
(631)344-4789
hlewis@bnl.gov