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

[Pavel Afonine]

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. If you want to be minimalistic just state the overall 
figure. A way better idea, though, is to report completeness (and other 
similar metrics) in relatively thin resolution bins, which would 
actually tell something about your data.

Pavel

On 4/30/12 8:26 AM, Nathaniel Echols wrote:
> Correct, assuming that the high resolution used in data processing is
> the same as the high resolution used for refinement.
>
> -Nat
>
> On Mon, Apr 30, 2012 at 1:22 AM, Dialing Pretty<hdc123hdc123 at yahoo.com>  wrote:
>> Dear All,
>>
>> Following is a table of x-ray data analysis. In it the "Outershell" is same
>> as "the highest resolution shell" in the table 1 of crystallography paper,
>> am I right?
>>
>> I am looking forward to getting a reply from you.
>>
>> Cheers,
>>
>> Dialing
>>
>>
>>
>>                                                  Overall  InnerShell
>> OuterShell
>>       Low resolution limit                      77.381      77.381
>> 1.669
>>       High resolution limit                      1.663       7.718
>> 1.663
>>
>>
>>       Rmerge                                     0.059       0.031
>> 0.586
>>       Ranom                                      0.057       0.028
>> 0.561
>>       Rmeas (within I+/I-)                       0.062       0.031
>> 0.625
>>       Rmeas (all I+&  I-)                        0.062       0.032
>> 0.620
>>       Rpim  (within I+/I-)                       0.023       0.012
>> 0.271
>>       Rpim  (all I+&  I-)                        0.017       0.010
>> 0.196
>>       Total number of observations              171554        1803
>> 810
>>       Total number unique                        13699         181
>> 88
>>       Mean(I)/sd(I)                               32.4        46.5
>> 4.6
>>       Completeness                                98.0       100.0
>> 70.4
>>       Multiplicity                                12.5        10.0
>> 9.2
>>
>>
>>
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