On 05/11/2020 20:26, George Lountos wrote:
I wanted to check to see what the proper way to include a chiral
center definition to the .cif file.
I have a ligand that is covalently attached to a cys side chain and I
wanted to adjust the chirality of the atom of the ligand attached to
the Cys sulfur but I only have the .cif file for the ligand molecule
and not sure how to add the protein Cys residue S atom to the chiral
center definitions so that REFMAC can properly read the file. Any
suggestions or directions would be appreciated.
You should first follow the standard protocol to make a link using
CCP4i2 or Coot. If that doesn't do what you want to do then we can continue.
As a matter of interest, is a chiral centre being introduced by the
formation of the link (e.g. Michael addition) or is a neighboring atom
being substituted by the SG? The former is a more tricky case.
Paul.
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