[phenixbb] "outshell" and "the highest resolution shell"

Nathaniel Echols nechols at lbl.gov
Mon Apr 30 13:58:39 PDT 2012

On Mon, Apr 30, 2012 at 1:49 PM, Pavel Afonine <pafonine at lbl.gov> wrote:
> IMO reporting statistics in "Outer shell" or in  "the highest resolution
> shell" doesn't really make sense for obvious reasons which don't need to be
> explained unless one wants to summarize a crystallography text book in an
> email.

I disagree - for the data processing it is very relevant to know what
these statistics are, otherwise one has very little idea what the
criteria used to determine "resolution" were.  For refinement it is
perhaps less essential; the R-factors in the outer shell will almost
always be somewhat higher than the values for the entire dataset, but
this rarely tells you anything.


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