Re: [ccp4bb] CCP4 Refmac

[Roger Rowlett]

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: rrowl...@colgate.edu