Re: [ccp4bb]: Refmac vs Ramachandran (low resolution)

[Roberto Steiner]

Hi Tadeusz Of course, one can adjust weights of individual types of restraints (does anybody these days?), but It would be nice to have an automatic weighing scheme in REFMAC, which would deal with the different needs for restraints at different resolution ranges... You can try WEIG AUTO The option is not yet available through the interface (I think). I usually modify the CCP4i-generated refmac script with Run&View Com File. Alternatively, you can just have a one-line file with the above command and give the name of that file in the Developers option. Roberto. Tadeusz   "P.R. Evans" <[EMAIL PROTECTED]> Sent by: [EMAIL PROTECTED] 23-Aug-2006 10:17         To "CCP4 Bulletin Board" <ccp4bb@dl.ac.uk> cc Subject Re: [ccp4bb]: Refmac vs Ramachandran (low resolution) ***  For details on how to be removed from this list visit the  *** ***          CCP4 home page http://www.ccp4.ac.uk         *** When I've done searches of the CCDC small molecule database for molecular fragments, the rmsd of bond lengths has come out in the range 0.02 - 0.03A. These deviations between different structures are of course larger than the estimate rmsd within a single structure, which I think are the number around 0.014A quoted earlier in this thread, and probably give a reasonable estimate of the uncertainty. I usually try to adjust matrix weight to give rmsd bonds around 0.02A Phil --- Dr. Roberto Steiner Randall Division of Cell and Molecular Biophysics New Hunt's House King's College London Guy's Campus London, SE1 1UL Phone +44 (0)20-7848-8216 Fax   +44 (0)20-7848-6435 e-mail [EMAIL PROTECTED]