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On Wed, 2006-10-25 at 16:45 -0400, D. Eric Dollins wrote: > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > Hello all, > I wondered if anyone can help with a NCS problem in coot. I have a > 3.2A structure with 5 homodimers (10 chains) in the ASU. Given the > resolution, there are 10 chains for NCS. Obviously, I am disinterested > in refining all of them. I've tried using NCS in coot, however, when I > try to apply the edits from my master chain (which I changed from > chain "A" to the chain with the best density- happens to be "G"), coot > only applies changes to some of the chains. Not only that, but the > chains which the changes are applied to also seems to be random. There indeed was an error in applying NCS edits to other chains. I thought that I'd fixed that for 0.1.2. Which version are you running? > I've > gone through this several times now and the changes have been applied > to different chains each time. When I load in the model, coot does > find NCS for all chains A-J. > I wonder if this might be a buffer issue given the ridiculous size of > my ASU (>0.5 Megadalton)? That's not it, I'd guess. > I noticed also that coot can use a set of strict NCS matrices. Is > this similar to CNS where you reduce your number of molecules, in my > case, from 10 to 1. If so, how do you re-apply the matrices to > re-constiture the full ASU for a run in refmac? There is no straightforward way in coot to do this. You can mess with copy-molecule and applying an R/T op to each copy, then merge molecules (I've not tried to do that). Using pdbset to generate the other molecules? You'd need to then "concat and edit" the resulting pdb files - bleugh. Paul.
