[phenixbb] Refining with NCS

[Kate Kavanagh]

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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