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
