[phenixbb] R/R free reported values

Phil Jeffrey pjeffrey at princeton.edu
Mon Oct 27 13:48:01 PDT 2014

I believe SHELXL reports R1 cut at 4 sigma F and also R1 on all data, 
which I've got to bet is the source of those two different values. 
However I've never used SHELXL for protein and don't know if the cutoff 
is redefined for protein data.

(R1 = R-factor on F).

Phil Jeffrey

On 10/27/14 4:13 PM, Nathaniel Echols wrote:

> I don't have an exact explanation, but there is some inconsistency in
> the way data are stored internally by the PDB.  The mmCIF file is the
> most complete representation:
> _refine.ls_R_factor_R_work                     0.103
> _refine.ls_R_factor_R_free                     0.134
> ...
> _pdbx_refine.R_factor_all_no_cutoff                      0.1101
> _pdbx_refine.R_factor_obs_no_cutoff                      ?
> _pdbx_refine.free_R_factor_no_cutoff                     0.1704

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