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Dear Jurgen, I seem to recall having some luck by adding in the hydrogens on the reduced sulphur conformations and using the 'use hydrogens if present in file' option for refmac. I think that I first used the 'generate all hydrogens' in a single round of refinement, along with the save output to coordinate file and edited them as needed. This seemed to give a reasonable result for the S-S and reduced conformations. I also had alternative conformations for a residue or two either side, to allow the mainchain to adjust to the presence/absence of the disulpide, but that may depend on the relative positions of the Cys in your sequence. Andy On Mon, 2006-09-11 at 21:59 -0700, Juergen Bosch wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hi all, > > it's probably a trivial question, but I was unable to resolve this > problem, therefore I ask the experts: > > Here's what I think it should look like (this is before refinement but > modeling a second conformation for both cysteines with 0.5 occupancy as > a start) > http://faculty.washington.edu/jbosch/examples/Before_refinement.png > The PDB File contains the usual SSBOND command, but unfortunately is > interpreted for both conformations as disulfide bonds - which is not > exactly what I wanted. > http://faculty.washington.edu/jbosch/examples/After_refinement.png > > What is the correct syntax to tackle this trivial problem ? > > Thank you for your suggestions, > > Jürgen > -- Cat, n.: Lapwarmer with built-in buzzer. +---------------------------------------------------------------------+ | Andy Purkiss, School of Crystallography, Birkbeck College, London | | E-mail [EMAIL PROTECTED] | +---------------------------------------------------------------------+
