[phenixbb] Ensemble refinement
pafonine at lbl.gov
Fri Apr 3 17:33:02 PDT 2015
I think this is one of cases when R-factor is a useful measure. If it
increased by a few percentage points to me that means ensemble
refinement wasn't successful for whatever reason.
On 4/2/15 3:22 AM, mohamed noor wrote:
> Using the FEM map, I managed to remove more bad waters and add instead
> ions from the crystallization mix.
> I tried phenix.ensemble_refinement but the Rfactor increased by 2 %
> (originally 19/22 % from phenix.refine).
> Before it crashes at the validation point all the time, it prints out
> the validation summary with 0.53-3.48 % and 1.87-7.22 % Ramachandran
> outlier (from 0.3 %, supported by density) and a Molprobity score of
> 1.57-1.92 and 1.82-2.14 depending on pTLS used (original single model
> score was 2.08). The clashscore in both settings (pTLS=0.6 and 1) are 0.
> Do I still go by the Rfactor and decide to not use ensemble refinement
> at all?
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