Respected Sir, Thank you for your clarification. I had adopted this method recently. My doubt was if we have to optimize these two parameters during refinement, should we have the whole model along with water and ligands or only protein with few water positioning is enough. The reason why I am asking because there was quite a difference when I refined the same structure without the optimization and with optimization of these two parameters. Thanking you With regards M. Kavyashree -----CCP4 bulletin board <[log in to unmask]> wrote: ----- To: [log in to unmask] From: Ian Tickle Sent by: CCP4 bulletin board Date: 10/14/2011 12:34PM Subject: Re: [ccp4bb] Optimisation of weights Hi Kavya The resolutions of the structures mentioned in the paper were only examples, the Rfree/-LLfree minimisation method (which are actually due to Axel Brunger & Gerard Bricogne respectively) does not depend on resolution. If the structures are already solved & refined, you don't need to do any model building, it should be within the radius of convergence with the new weights - it's only a small adjustment after all. Cheers -- Ian On Fri, Oct 14, 2011 at 6:12 AM, <[log in to unmask]> wrote: > Dear users, > > Can the optimization of the X-ray weighing factor > and B-factor (overall wt) as mentioned in the paper > Acta Cryst. (2007). D63, 1274–1281 by Dr.Ian Tickel, > be used for the refinement of the data sets beyond > the resolution range mentioned in the paper: 1.33 - > 2.55 Ang? > > Also the structures that were used to optimize these > parameters were already solved and refined, so when > we are solving a new structure to what extent does the > model has to be built before starting the optimization? > > Thanking you > With Regards > M. Kavyashree > > > -- > This message has been scanned for viruses and > dangerous content by MailScanner, and is > believed to be clean. > -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean.