[phenixbb] Phenix.Refine fix WXC has no effect

White, Mark mawhite at utmb.edu
Mon Aug 10 13:06:37 PDT 2020


I am refining a 3.5 Å structure using the latest stable version of Phenix.Refine. After switching to the latest version the Bond RMSDs exploded to ~ 0.035 Å, when using optimize wxc.  Turning off Optimize and using the "Fix WXC" parameters in the GUI with increasingly smaller values had almost no effect on the final bond rmsds, which seems to explode from reasonable values in the "3_xyz" step of refinement.  Am I missing something?

Best regards,

Mark Andrew White, Ph.D.
Associate Professor of Biochemistry & Molecular Biology,
Manager, SCSB Macromolecular X-ray Laboratory
UTMB, Galveston, TX
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