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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.<br>
<br>
Pavel<br>
<br>
<div class="moz-cite-prefix">On 4/2/15 3:22 AM, mohamed noor wrote:<br>
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<div>Using the FEM map, I managed to remove more bad
waters and add instead ions from the crystallization
mix.<br>
<br>
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I tried phenix.ensemble_refinement but the Rfactor
increased by 2 % (originally 19/22 % from
phenix.refine).<br>
<br>
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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.<br>
<br>
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Do I still go by the Rfactor and decide to not use ensemble
refinement at all?<br>
<br>
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Thanks.<br>
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