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Dear Michelle,
unless any of the HKL2000 log files list Rpim, ALL your options
involve going back to obtaining umerged intensities.
If you still have the x-files available, the easiest from my point of
view is to use x2sad followed by sadabs and xprep. xprep has a menu
entry to show Rpim.
Having said that, the (non-)availability of sadabs is probably the
bottle neck in this chain, I am afraid.
Cheers,
Tim
On 09/05/2012 12:14 AM, Michelle Deaton wrote:
> I am trying to obtain an Rpim (precision indicating merging
> Rfactor) value for a dataset that I have already processed with
> HKL2000/Scalepack and refined. 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.
>
> Thank you, Michelle Deaton
>
> University of Denver Department of Chemistry and Biochemistry
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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