I see. I suggest to run two refinements: - with NCS and "optimize_wxc=true optimize_wxu=true" options, and - without NCS and with "optimize_wxc=true optimize_wxu=true". This will make it weight-choice independent and so easier to understand. Otherwise, since NCS term is included in weights calculation, using or not using NCS may change the X-ray/Restrains weight which may have larger effects than using/not using NCS itself. Pavel. On 5/4/09 6:48 PM, Maia Cherney wrote:
Hi Pavel, The resolution is 2.15 A. The NCS was always on during the refinement until we got low R factors (19.2% and 21.2%). Then the NCS was turned off for the final refinement and the R factors increased, which is strange as they should be going down when you apply less restraints. There are five restraint groups in the asym. unit.
Maia
Pavel Afonine wrote:
Hi Maia,
- I'm wondering why this puzzles you?
- The gap Rfree-Rwork seems suspiciously small, although I can't tell without knowing the resolution.
- Overall, better R-factors (Rwork, Rfree and Rfree-Rwork) mean that among many possible refinement strategies you have chosen the one that is better than the others.
What is the resolution? What are the R-factor before using NCS? What will be the R-factors after you turn NCS back off?
Pavel.
On 5/4/09 12:27 PM, Maia Cherney wrote:
Hi everybody, I am wondering why my final structure refined with NCS=True has lower R factors (19.2% and 21.2%) than without NCS by approximately 1.5%.
Leo _______________________________________________ phenixbb mailing list [email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb
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