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I guess John was referring to PDB requirements. CNS reports "sigmaa coordinate error", "cross-validated luzzati coordinate error" and "cross-validated sigmaa coordinate error" - I always thought this is what PDB means. If I refined structure with refmac, I just leave these blank. Ethan Merritt wrote: > On Thursday 01 March 2007 10:32, John Bruning wrote: > >> Where can I generate the following numbers in CCP4 coming with pdb and mtz from Refmac? >> >> Luzzati SigmaA (obs) >> Luzzati ESD (R-free set) >> Luzzati SigmaA (R-free set). >> > > The answer is that you should not be using Luzatti plots to estimate error. > (Actually, I'm not sure what "Luzatti SigmaA Rfree" means in the first > place). > > You should instead use the ESU values from either Maximum Likelihood > or from the Cruickshank DPI empirical indices. These are given > in the PDB file output by refmac. > > > > -- Edwin Pozharski, PhD, Assistant Professor University of Maryland, Baltimore ---------------------------------------------- When the Way is forgotten duty and justice appear; Then knowledge and wisdom are born along with hypocrisy. When harmonious relationships dissolve then respect and devotion arise; When a nation falls to chaos then loyalty and patriotism are born. ------------------------------ / Lao Tse /