Dear all, just to add to the list of problems mentioned by several people:
I have been using the LSQ (least-squares) option in REFMAC (using a command file, as this option is not available vie the GUI interface) just to tidy up my structure. This works fine (with all recent REFMAC versions) - but the output mtz file does not carry any structure factors!! (again for all recent versions). One has to go through some complicated acrobatics to recover the structure factors corresponding to one's refined structure....
Another problem I encountered concerns the output of Coot: the output coordinate file carries over the header from the input file, without any modifications to it. Thus if at the start of a refinement one has, say, cis-peptide bonds, they remain in the pdb file even after one has corrected them in Coot - and then REFMAC does odd things to them! In the end, one has to edit the pdb file output by Coot before running Refmac - not very automatic.
Best wishes for Christmas and the New Year, anyway! Anita Anita Lewit-Bentley Unité d'Immunologie Structurale CNRS URA 2185 Département de Biologie Structurale & Chimie Institut Pasteur 25 rue du Dr. Roux 75724 Paris cedex 15 FRANCE Tel: 33- (0)1 45 68 88 95 FAX: 33-(0)1 40 61 30 74 email: ale...@pasteur.fr
