[phenixbb] "outshell" and "the highest resolution shell"
Pavel Afonine
pafonine at lbl.gov
Mon Apr 30 13:49:39 PDT 2012
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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