Michelle,
On 09/04/2012 06:14 PM, Michelle Deaton wrote:
> Is there a straightforward way to obtain this value from my data?
> From what I understand, most of my options involve going back and
> obtaining unmerged intensities. I am hoping there may be a way for me
> to avoid having to backtrack that far, as this data is now very far
> along in the refinement process.
The simple answer is no, you cannot avoid going back to unmerged data,
because the variation among "redundant" measurements is what Rpim etc
reflects, and once that information is gone upon merging, it's gone. As
others have pointed out, you can either
a) run scalepack with "NO MERGE ORIGINAL INDEX" option and then use
scala. There was also a separate program called RMERGE by Manfred
Weiss, but the embl link does not work. For this, you need at least the
original denzo output, i.e. *.x files.
b) if you have original images, you can use mosflm/scala or xds/scala to
re-process your data. (Then choose the one that gave you the lowest
R-value ;)
Perhaps one day scalepack will report Rpim.
Cheers,
Ed.
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