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

Kendall Nettles knettles at scripps.edu
Mon Apr 30 14:29:25 PDT 2012

The problem is the journals sometimes specify the content of Table 1. There might be more room for this if It is supplemental table 1. I bet if you make it a GUI feature (table 1 vs extended supplemental table 1 option)  it will catch on fast.  
On Apr 30, 2012, at 5:17 PM, Pavel Afonine 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. 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 
> numbers.
> Pavel
> 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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