Hi Alex,
While small discrepancies would not be surprising, 2.57 vs. 4.2 is quite
different, and indicative that something is not working correctly. Would
you be willing to send me the PDB file (offline) from phenix.refine that
reports a clashscore of 2.57 so I can look into the behavior directly?
Thanks,
Jeff
On Sat, Apr 27, 2013 at 7:21 PM, Alex Theodossis wrote: Dear phenixbb, I have carried out refinement using the latest version of PHENIX, which
gives improved molprobity stats. However, these stats still do not match
those porvided by the molprobity server: PHENIX output
Molprobity server Existing H-model Electron-cloud H-model
All atom clashscore 2.57 4.2 (81st
perc) 3.25 (88th percentile)
Rotamer outliers 0.7 1.14
1.14
Overall score 1.04 1/24 (89th
perc) 1.16 (93rd percentile) Given that PHENIX is now giving me the best results and all scenarios give
reasonable results I am less inclined to be concerned. However, I still
find these inconsistencies rather puzzling and am curious to learn what is
causing them. Thanks in advance. _______________________________________________
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