Subhani
I edited you PDB to have a ligand with ligand code LIG and the Gd to
have code GD. Then I ran
elbow --smi "C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]"
--template Gd2-DTPA_pdb_edited2.pdb --reel --residue=LIG
to get a restraints CIF
then
phenix.metal_coordination Gd2-DTPA_pdb_edited2.pdb angles=false
to get the edits to link the metal to the ligand.
All attached
Cheers
Nigel
On Thu, Oct 25, 2012 at 8:54 AM, Subhani Bandara
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
-- Nigel W. Moriarty Building 64R0246B, Physical Biosciences Division Lawrence Berkeley National Laboratory Berkeley, CA 94720-8235 Phone : 510-486-5709 Email : [email protected] Fax : 510-486-5909 Web : CCI.LBL.gov