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
> -----Original Message-----
> From: CCP4 bulletin board [mailto:[log in to unmask]] On Behalf Of
> Robert
> Sent: Friday, May 02, 2014 06:47
> To: [log in to unmask]
> Subject: [ccp4bb] How to get a CIF configure for a designed ligand
>
> 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 idea to help me. Thanks very much for your help.
> Best wishes.
>
>
> Robert.
>
>
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