[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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