The fact that chi^2 is approximately 1.0 in all shells says that the deviations
are about what is expected from the error model. The fact that Rpim is much
lower than Rmeas means that you have rather high redundancy. This would seem to
be a case of collecting low dose per image and making up for it with high
redundancy, a strategy that has been recommended to ensure a full dataset even
in the case of high radiation sensitivity. In my opinion the high Rmerge is
nothing to worry about. Look instead at CC1/2 and I/sigI which seem fine.
On 09/28/2018 04:09 AM, Zhang Foggy wrote:
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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