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

Pavel Afonine pafonine at lbl.gov
Mon Apr 30 14:17:32 PDT 2012

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. In general it 
may be a good idea to define what exactly you want to calculate first 
before cranking the machine to get some numbers. In this sense reporting 
statistics in resolution bins contains both - the definition and desired 


On 4/30/12 1:58 PM, Nathaniel Echols wrote:
> 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.
> -Nat

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