[phenixbb] Discrepancy between phenix.refine and phenix.model_vs_data R-factors
Abhinav Kumar
abhinavk at slac.stanford.edu
Mon Jun 10 11:42:54 PDT 2013
I am getting a significant difference between the R-factors written by
phenix.refine and phenix.model_vs_data.
1. Phenix.refine
phenix.refine "in.pdb" "Fobs.mtz" "refinement.input.xray_data.labels=FP
SIGFP" "refinement.input.xray_data.high_resolution=2.50"
"fix_rotamers=True" "ordered_solvent=True"
"strategy=tls+individual_sites+individual_adp"
Final R-work = 0.1829, R-free = 0.2141
2. Phenix.model_vs_data
phenix.model_vs_data out.pdb Fobs.mtz f_obs_label="FP"
r_free_flags_label="FreeR_flag" high_resolution=2.50 comprehensive=true
r_work(re-computed) : 0.1808
r_free(re-computed) : 0.2099
How can I reproduce the phenix.refine R-factors in phenix.model_vs_data?
--
Thanks,
Abhinav
JCSG at SSRL, SLAC
(650) 926-2992
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20130610/1ccf41d1/attachment.htm>
More information about the phenixbb
mailing list