Dear All,
Sorry for the off-topic.
I recently collected a set of data. The diffraction spots are extremely
sharp. However, When I used HKL3000 to scale it, I get a final resolution
at 3.1A with overall R-merge ~0.54 (R-merge in the highest 3.2A-3.1A shell:
1.59). Then I solve the structure with final R value 0.19 and R free value
0.24 although I know this Rmerge value is totally unacceptable, and the
density looks perfect.
I also tried to collect other four set of data with different crystals.
unfortunately, all of them have same problem.
I ask one of my friend who is an expert in HKL3000, but he had no idea
about it. Does anyone has suggestions?
Here is the scale information for your review:
Space group: P43 (I also tried P1, the Rmerge value is still similar)
Shell Lower Upper Average Average Norm. Linear Square
limit Angstrom I error stat. Chi**2 R-fac R-fac Rmeas
Rpim CC1/2 CC*
50.00 6.67 11.6 0.9 0.3 1.165 0.191 0.284 0.198
0.052 0.975 0.994
6.67 5.30 4.5 0.5 0.3 0.952 0.317 0.313 0.329
0.086 0.971 0.993
5.30 4.63 7.3 0.7 0.5 0.961 0.293 0.297 0.304
0.081 0.975 0.994
4.63 4.21 7.0 0.8 0.6 0.986 0.369 0.358 0.382
0.101 0.969 0.992
4.21 3.91 5.6 0.8 0.6 1.040 0.522 0.491 0.541
0.142 0.955 0.988
3.91 3.68 4.6 0.9 0.7 1.064 0.718 0.669 0.746
0.203 0.929 0.981
3.68 3.49 3.5 0.9 0.8 1.092 1.059 0.986 1.101
0.299 0.882 0.968
3.49 3.34 2.6 0.9 0.8 1.092 1.382 1.298 1.438
0.395 0.829 0.952
3.34 3.21 2.1 0.9 0.8 1.084 1.543 1.489 1.614
0.468 0.772 0.933
3.21 3.10 1.6 0.9 0.8 1.070 1.591 1.669 1.680
0.529 0.645 0.885
All reflections 5.0 0.8 0.6 1.048 0.538 0.487 0.559
0.153
Thank you.
Liang
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