[phenixbb] Refinement with optimize weights

Ankit Gupta ankitgpta at gmail.com
Fri Sep 16 08:39:01 PDT 2011

Hello Forum,

I am using Phenix 1.7.1-743 to refine my structure. My R/Rfree values for a
2.5 A structure were 0.22/0.305. I used optimize weights along with TLS and
the R/Rfree values improved to 0.23/0.29. I wanted to know what parameters
should I use for subsequent refinement. I read on phenix bb that one needs
to fix the wxc_scale and wxu_scale. Is this correct? What values should be
used for these parameters after running optimize wxc/wxu weights. Is there
any place where I can get starting values for my future refinement? Also, I
would like to know what Fix X-ray/stereochemistry weight and Fix X-ray/ADP
weights are for?

Thanks for the help.
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