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

Nathaniel Echols nechols at lbl.gov
Mon Apr 30 14:26:45 PDT 2012

On Mon, Apr 30, 2012 at 2:17 PM, Pavel Afonine <pafonine at lbl.gov> wrote:
> Sure, but then at least one needs to clearly define what exactly is "Outer
> shell" and "highest resolution shell". I can come up with gazillions ways of
> defining the "highest resolution shell" and depending on how I define it the
> numbers will be vastly different.

This is true in theory, but in practice the most common convention by
far is to divide the possible reflections into 10 bins.  Whether this
number is optimally chosen or not is largely irrelevant; most programs
(for data processing, or further downstream) report something like
this, and experienced crystallographers have some idea how to
interpret such values when they see them.  Reporting individual
statistics for each bin would indeed more information at the expense
of legibility - as I keep saying, humans are not text parsers.
(Besides which, the "Table 1" program in Phenix does in fact report
the actual resolution range for the outer bin.)


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