[phenixbb] Problem with elbow
Nigel Moriarty
nwmoriarty at lbl.gov
Thu Oct 25 11:41:48 PDT 2012
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 <ramssb17 at gmail.com> wrote:
> 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 : NWMoriarty at LBL.gov
Fax : 510-486-5909 Web : CCI.LBL.gov
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