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

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 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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