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 Princeton 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