Respected Sir, For one of the structures that I did optimisation had values - (resolution of the data - 2.35Ang)
Before optimization- (Bfactor weight=1.0, X-ray Weight - auto) R factor 0.2362 R free 0.2924 -LLfree 7521.8 rmsBOND 0.0160 zBOND 0.660 After optimisation- (B-factor weight=0.2, X-ray Weight - 0.08) R factor 0.2327 R free 0.2882 -LLfree 7495.7 rmsBOND 0.0111 zBOND 0.460 Also can you tell me what is the limit for B-factor weight hat can be varied. Thanking you With Regards M. Kavyashree Sorry I just re-read your last email and realised and didn't read it properly the first time. But what I said still stands: you can of course try to optimise the weights at an early stage (before adding waters say), there's no harm doing that, but there's also not much point since you'll have to do it all again with the complete model, since adding a lot of waters will undoubtedly change the optimal weights. So I just leave the weight optimisation until the model is complete. As long as the initial weights are "in the same ball park", so that your RMSZ(bonds) is around 0.5 for typical resolutions (a bit lower for low resolution, a bit higher for very high resolution) it won't affect interpretation of maps etc. Cheers -- Ian On Fri, Oct 14, 2011 at 9:37 AM, Ian Tickle <ianj...@gmail.com> wrote: > It must be the same complete model that you refined previously, I > doubt that it will give the correct answer if you leave out the waters > for example. > > You say "there was quite a difference". Could you be more specific: > what were the values of the weights, R factors and RMSZ(bonds/angles) > before and after weight optimisation? > > Cheers > > -- Ian > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.
