[phenixbb] Ensemble refinement
mohamed.noor34 at gmail.com
Thu Apr 2 03:22:49 PDT 2015
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
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