I am not clear whether you want to apply NCS restraints to multiple
copies of the same ligand type.
That is easy - you just restrain Ligand CHAIN and "residue number1
residue number 1" in the same way as for protein chains ( Presumably
residue number1 and residue number2 will be the same)
If you want more restraints within the ligand than SKETCHER you will
need to edit the dictionary file
To use 2 ligands you just put them both in the same cif file - see GUI
task under Refinement modele - Merge Monomer Libraries
Eleanor
U Sam wrote:
I appreciate if anybody suggest following.
I am trying to fit a ligand into a protein (covalently bonded) and refine using
refmac5. I made .cif file (ligand.cif) using ccp4i which I provide to refmac5
during the refinement.
Question is how can I restrain the geometrical paramers of the similar bonds,
angles and/or torsions of the ligand(s) during this refinement?
My second question is if anybody wants to fit more than one ligand (different
types), then how can s/he mention two or more .cif files in the refmac5
refiments ? I see it has only one place for providing .cif file as Library.
Thanks
Sam
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