[phenixbb] R/R free reported values

Nathaniel Echols nechols at lbl.gov
Mon Oct 27 13:50:39 PDT 2014

On Mon, Oct 27, 2014 at 1:48 PM, Phil Jeffrey <pjeffrey at princeton.edu>

> 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.

No, but the fact that phenix.model_vs_data comes closer to the lower values
(without discarding any data) suggests that the higher values don't reflect
the statistics with cutoffs applied.  (As expected, model_vs_data reports
slightly lower R-factors when the cutoffs are used.)

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