Re: [ccp4bb] how to decide an ideal "Weight matrix" value in REFMAC

[Roger Rowlett]

The automatic weighting feature in the latest releases of refmac is pretty good. However, if you are setting the X-ray weighting factor manually, typical targets for rms bond angles are 1.0-2.0 degrees and rms bond lengths of 0.01-0.02 A. On 9/21/2010 3:54 PM, Hailiang Zhang wrote: Hi all: I have a question about deciding an ideal "Weight matrix" value in REFMAC. When I change it from 0.1 to 0.001, the bond distance rmsd changes from 0.075 to 0.008, while the R changes from 0.26 to 0.33 (resolution 3.2A). Now I am not sure what is the best balance based on these numbers. Are there any references or empirical values? Thanks! Best Regards, Hailiang -- Roger S. Rowlett Professor Department of Chemistry Colgate University 13 Oak Drive Hamilton, NY 13346 tel: (315)-228-7245 ofc: (315)-228-7395 fax: (315)-228-7935 email: rrowl...@colgate.edu