Hi Maria, What is the refmac version? It should be on the top of the log file.
Regards Garib On 29 Jan 2018, at 17:03, Maria Håkansson <[email protected]> wrote: > Hi, > > I have a question regarding the automatic restraints in Refmac5 and > CCP4Interface 7.0.050. > > For a few years I have relied on automatic restraints settings in the CCP4I > interface which > usually resulted in r.m.s. bond deviations of about 0.02 Å and good > convergence of refinement (lower > R-factors). The last few months this have not been the > case. In structure after structure in different projects we get consistently > r.m.s. deviations of 0.03 Å and more > and lacking or worse convergence. This is not a huge problem since you can > get around it by using user > set weighting terms. Still it is annoying. > > Anyone experiencing the same? > > Best regards, > Maria > > > Maria Håkansson, PhD, Crystallization Facility Manager > Principal Scientist > > SARomics Biostructures AB > Medicon Village > SE-223 81 Lund, Sweden > > Mobile: +46 (0)76 8585706 > Web: www.saromics.com > > > > Dr Garib N Murshudov MRC-LMB Francis Crick Avenue Cambridge CB2 0QH UK Web http://www.mrc-lmb.cam.ac.uk, http://www2.mrc-lmb.cam.ac.uk/groups/murshudov/
