Francis, Engin, Thank you very much for you input. I appreciate your idea to keep the ncs, but remove it from some parts of the model that have violations. Maia Francis E Reyes wrote:
NCS restraints increases the data:parameter ratio in low resolution situations. Others have suggested not releasing NCS restraints unless your resolution is > 2.0A and the model is complete (as including NCS can help you build/complete your model with the use of NCS averaged maps). When you do not include NCS, do you see sidechain differences among the monomers making up the NCS?
Personally I keep NCS in unless I do see genuine differences among the monomers (which could be biologically significant depending on your system). Of course these small differences (say in a binding pocket) would likely need to be verified with omit maps or even better, biochemically.
Just my 0.02.
FR
On Jun 26, 2009, at 9:49 AM, Maia Cherney wrote:
Hi all, I am wondering why the ncs refinement gives me a better Rfree (21.0%) than without ncs (21.7%). I have this experience with different projects and different data (3.3 A and 2.3 A). The R work is similar ~18%
As it's a fact with my data, which refinement do you think should be the final?
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--------------------------------------------- Francis Reyes M.Sc. 215 UCB University of Colorado at Boulder
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