Hi Robert,
This is very easy with the CCP4 program JLigand. Just start a new ligand
with the sulfur atom, add the phenyl groups, the extra bond and the
hydrogens. Then regularise and save the restraint file.
HTH,
Robbie
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Dear Robert,
this is what I just did:
1) went to en.wikipedia.org and entered your ligands name Dibenzothiophene
2) copied the SMILES string provided for many small molecules in Wikipedia
3) went to http://http://grade.globalphasing.org and paste the
prodrg should work
Robert ccp4a...@163.com wrote:
Dear all,
How can I get a cif configure for a new ligand. Right now, I want to
use the phenix to refine a complex structure. But I found that I cannot
get the ligand cif file from the CCP4 search. The ligand is
dibenzothiophene. So do you have any
Hello Robert,
since you are going to use Phenix tools for refinement (phenix.refine, to
be precise), then
1) why don't you use Phenix utilities
http://phenix-online.org/version_docs/1.9-1688/
to obtain a suitable ligand dictionary (CIF file) assuming that it is going
to be more compatible with
