pafonine at lbl.gov
Wed Jan 25 11:42:54 PST 2012
> Information extracted from PDB file header:
> program_name : REFMAC
> year : None
> r_work : 0.15793
> r_free : 0.19845
> high_resolution : 1.45
> low_resolution : 36.92
> sigma_cutoff : None
> matthews_coeff : None
> solvent_cont : None
> TLS : False (number of groups: 0)
this is exactly what phenix.model_vs_data extracted from the header of
input PDB file.
> After applying resolution and sigma cutoffs:
> n_refl_cutoff : 26357
> r_work_cutoff : 0.1450
> r_free_cutoff : 0.1687
These numbers are actually calculated by phenix.model_vs_data (after
applying all resolution and sigma cutoffs, if any were reported in input
PDB file header). These numbers may be lower than resorted ones for a
number of reasons, among which these are the most likely ones:
1) account for twinning (if any present);
2) better bulk-solvent and overall (anisotropic) scaling used in Phenix;
3) rejection of Fobs outliers.
> When I do refinement in phenix I get practically the same
> results that Refmac produces.
What I wrote above is based on the amount of information you sent us. If
you send me the input data and model files then I will be able to look
into the details and explain what's causing the difference.
More information about the phenixbb