One other thought on this: which R-factors reported by model_vs_data
did you use? This will calculate R-factors with and without outlier
removal; the latter is equivalent to phenix.refine with default
settings, but it is maybe not the obvious one to use. A few
reflections with extreme values could account for the difference you
see.
-Nat
On Mon, Mar 19, 2012 at 11:20 AM, Christian Roth
Dear all,
I refined a structure in phenix quite good resolution (1.4 Ang.) After the last refinement I created the "table 1" to extract all data. Interestingly I got a warning due to small changes in the R values R/Rfree after Refinement. 15,46/18,16 Phenix modelvs.data gives me R/Rfree 15,34/18,07 Interestingly this is nearly exactly the value which I got after the first OHS scattering optimization from phenix R/Rfree 15,43/18,03 The differences are of course very small and negeligible, but I wonder why it happens. Esspecially taking into account that it was refined with phenix and in this case I would expect that both values match exactly.
Thank you very much in advance
Best Regards
Christian _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb