[phenixbb] R/Rfree can not be reproduced

周文昌 wenchangyu2006 at gmail.com
Sun Jun 3 04:17:39 PDT 2012

Dear all,

I had a weird case in which I can not reproduce the R/Rfree value for the
same refinement. "same" means I run my refinement first and then I rerun
with "phenix.refine *.eff --overwrite". The R/Rfree values for the two
cases are different (0.2942/0.3190  vs  0.2942/0.3085). Should not they be
the same always?

the command I used:
phenix.refine new-unique.mtz model.pdb xray_data.high_resolution=2.7
fix_rotamers=true strategy=individual_adp+individual_sites+tls
../tls_group_selections.params wxc_scale=0.05
refinement.input.xray_data.labels=FP,SIGFP --overwrite
phenix.refine model_refine_001.eff --overwrite

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