[phenixbb] data used in refinement

Schubert, Carsten [PRDUS] CSCHUBER at its.jnj.com
Mon Feb 1 04:46:45 PST 2010


check your refinement logfile. As far as I know, Phenix does some Wilson
outlier rejections, which may account for the missing reflections. 



> -----Original Message-----
> From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-
> bounces at phenix-online.org] On Behalf Of Karolina Michalska
> Sent: Monday, February 01, 2010 6:18 AM
> To: phenixbb at phenix-online.org
> Subject: [phenixbb] data used in refinement
> Hi all,
> I have a question concerning number of reflections used in refinement.
> In
> the phenix.refine log I can find a table saying that there are 34314
> reflections in a work set and 1104 in a free set. This is in agreement
> with what Refmac prints out to pdb file under REMARK 3 (DATA USED IN
> REFINEMENT). However, the same remark in the pdb file produced by
> phenix.refine says there are 35404, which is neither a work set nor a
> sum of work and test sets. It is almost the latter option but still 14
> reflections are missing and I cannot find in the log file what
> with them. Can anyone help me here?
> Karolina
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