On 01/04/14 00:21, Meisam Nosrati wrote:
> Dear CCP4ers
>
> I have crystallized a protein with a series of ligands that are not in the PDB.
>
> I have made the pdb and the torsion libraries in the jligand and given them the new three letter codes, and then I try the refinement in the PHENIX or CCP4, but since these ligands are not in the library the refinement aborts. Even when I open the ligand files in COOT and I import the cif dictionary, still it does not recognize it, and does not let me rotate around the bonds.
>
> I need to know how to fix this problem, and how can I choose the three letter codes for my ligands that are not already chosen by other people.
>
What does coot say in the terminal when you try to read in the cif file?
The Chemical Component Dictionary tells you which three-letter-codes
have been assigned.
http://www.wwpdb.org/ccd.html
P.
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