[phenixbb] phenix.merging_statistics and resolution shells

Nathaniel Echols nechols at lbl.gov
Tue Sep 16 20:23:24 PDT 2014

On Tue, Sep 16, 2014 at 11:55 AM, Murpholino Peligro <murpholinox at gmail.com>

> can I specify the ranges of the resolution shells in
> phenix.merging_statistics?
> (something like "XSCALE-word" RESOLUTION_SHELLS=)

I'm not familiar with XSCALE, but I think the answer is "no"; you can
either specify the number of shells (over which all possible reflections in
the resolution range will be evenly distributed), or you can specify high-
and low-resolution cutoffs for the overall dataset.

> how many resolution shells are ok? 10, 15, 20?

It's partly a matter of personal preference, but each shell should have
enough unique reflections for the statistics to be meaningful.  To be
honest I'm not sure what this number is - I would guess at least a few
hundred though.  (I'm open to suggestions, since I'm trying to
automatically estimate resolution cutoffs for phasing and refinement based
on statistics in the outer shells.)

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