[Agree with Roger re: cif libs]
If I may add a Coot tip, I'd recommend
Extensions -> Modelling -> Add Other Solvent Molecules
which make such operations somewhat more slick.
Paul.
On 02/08/10 16:13, Roger Rowlett wrote:
Rex,
Glycerol should be a Refmac-recognized ligand. If you use the
File...Get Monomer option of Coot to add glycerol to your molecule
with the appropriate three-letter code (GOL) then Refmac should be
able to recognize it and utilize the proper geometric constraints. We
do this with other ligands like bicarbonate (BCT) and citrate (CIT)
and I don't recall having to manually read in any .cif libraries for
these standard ligands.
Cheers.
On 8/2/2010 11:03 AM, Rex Palmer wrote:
Our protein includes several glycerols which have been added to the
pdb file. We understand that any required (geometric or
other) restraints have to be specified to Refmac in the refinement
library. Can someone please provide the instructions for how to
include these specifications?
Rex Palmer
Birkbeck College
--
------------------------------------------------------------------------
Roger S. Rowlett
Professor
Department of Chemistry
Colgate University
13 Oak Drive
Hamilton, NY 13346
tel: (315)-228-7245
ofc: (315)-228-7395
fax: (315)-228-7935
email: [email protected]
