[phenixbb] phenix.refine

Nora Cronin 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:

  adp {
      individual {
        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?

any suggestions


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Dr N B Cronin
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