Hi all, I have been working on a neutron structure and recently discovered an error in the CCP4 monomer library for deuterated water (DOD). That has been reported and is being fixed, but in the interim I am trying to make a work around for importing the monomer. I tried replacing the ccp4 cif with the restraints from the PDB, but coot fails to connect the atoms. I've tried downloading the ideal coordinates .sdf file and generating the restraints that way. I managed to generate a .cif in phenix.elbow. The problem is that coot seems to think that anything with a "D" atom.type_energy is "N" and if I change it to "H" then I have to go through and manually change the Hs to Ds in column 78 before I input it into a refinement program. This is for Linux (version 0.7.2 distributed with CCP4). I've also tried it with WinCoot 0.8-pre (revision 5076) since it has it's own monomer library. That just names everything HOH.
I've come to terms with the fact that I can't use real space, regularize, edit chi angles, or edit phi/psi angles. Honestly there is very little structure tweaking from the X-ray input. I would just like to be able to not have to choose between disembodied atoms or manually edit my pdb file before every refinement cycle. Is there a workaround for this issue? Thanks for your time, Katherine -- "Nil illegitimo carborundum"* - *Didactylos
