Hi Phil, SHELXL does make no difference between structure types, and it always reports both values. I ignore the cut-off value, though. Differences are usually due to solvent models, and the less solvent in the structure the less differences you'd expect. In this case, though, I assume a type in the _pdbx_refine.free_R_factor_no_cutoff rather than anything else. The structure is from 2005, when much manual work was necessary for structure deposition. Best, Tim On 10/27/2014 09:48 PM, Phil Jeffrey wrote:
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
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