I was wondering if there a consensus of when it is mandatory to use ncs in refinement. Is is dependent on: 1. resolution? 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 ? Regards, Kate 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.
Pavel.
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