Nora.Cronin at icr.ac.uk
Mon May 14 11:13:14 PDT 2012
A refine input file with strategy selecting individual adp refinement has a selection of excluded residues as follows:
isotropic = not ((chain A and resseq 1500:1501) or (chain B and resseq 1500:1501) or (chain X))
anisotropic = none
The isotropic B factors of the above excluded residues are however refined. The selection has been ignored.
On 13 May 2012, at 13:46, Pavel Afonine wrote:
tiny deviations are expected, but large ones like this - are not.
If you want me to explain what's happening in your case - please send me the data and model files, and then I will have a look.
On 5/12/12 4:55 PM, r n wrote:
I did get different values in phenix.model_vs_data, after the refinement gave me R and Rfree as 24 and 29%
and phenix.model_vs_data gave me R_compute and Rfree-compute as 22 and 26%.
Thought that both R-compute and refinement values should be more or less same?
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Dr N B Cronin
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