[phenixbb] residue selection for rsrl?

Pavel Afonine pafonine at lbl.gov
Tue Nov 25 19:27:45 PST 2014

Hi Kevin,

real-space refinement is global: it does not work on selected atoms.
I wonder why it results in increased Rfree.. Could you please send me 
files off list so I can investigate and perhaps suggest a solution?


On 11/25/14 12:59 PM, Kevin Jude wrote:
> I am refining a structure at 2.9 Å resolution and have two side chains 
> that keep moving out of density during reciprocal space refinement; 
> both side chains should fit the resulting Fo-Fc density in favored 
> rotamers.  Turning on real-space refinement fixes this problem but 
> leads to higher Rfree and poorer geometry overall.  Can I select a 
> subset of residues for real space refinement while still performing 
> reciprocal space refinement on the whole asymmetric unit?
> Thanks for any help
> Kevin
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