[phenixbb] Ensemble refinement

[Pavel Afonine]

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.

Pavel

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?
>
> Thanks.
>
>
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