[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



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