[phenixbb] Refining with NCS
kate.kavanagh at mail.utexas.edu
Mon Aug 25 11:33:02 PDT 2008
I was wondering if there a consensus of when it is mandatory to use ncs
in refinement. Is is dependent on:
2. data-to-parameter ratio?
3. difference between Rcryst & Rfree?
4. something else...
Or does one just do as Pavel states and try both ways ?
Pavel Afonine wrote:
> Hi Francis,
>> Also if anyone has a paper/protocol for NCS refinement, I'd love to
>> check it out (to figure out which map to fit to).
> Just something to keep in mind... I always prefer to run two refinements
> in parallel with and without using NCS. It's resolution (and
> data-to-parameters ratio) dependent. I've seen a number of cases where
> using the NCS is very beneficial and similar number of cases where it's
> better to not use NCS (mostly at resolutions ~2-2.5A).
> I would also check manually the NCS groups that are found by
> phenix.refine automatically. I have some cases where automatic detection
> did not yield a good selection.
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