Hi Christian, I keep seeing people saying this but I've never seen a case where R-factors reported by phenix.refine and phenix.model_vs_data are different given identical inputs. We even have a specific test that asserts that Rs out of both tools are identical (of course this test cannot cover all the variety of situations). So if you send me the files that I can use to reproduce your observation that will help me to find what's going on. Thanks, Pavel On 3/19/12 11:20 AM, Christian Roth wrote:
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