Hi Qun, You can remove hydrogen atoms easily using coot if you want . Anyway, hydrogen are in the structure even if the resolution for them is not high enough. So someone suggest to add them when we check or refine structures. Just as Carsten said ,you can refine your structure with hydrogen and see what is there difference or not. liu Schubert, Carsten [PRDUS] wrote:
As far as I recall the write-hydrogens options is an expert option, depending on the version of elbow. Check out the elbow documentation on how to become an expert.
As far as hydrogens are concerned, I would second Nigel's concern. Adding hydrogens in riding mode has the very real potential of improving the geometry of your structure due to the imposed anti-bumping restraints. You could try refinement with and without and see where it takes you. As a note of caution, elbow writes (Nigel correct me if I am wrong) PDB V3 compatible hydrogen names, which may cause some graphics programs to choke. Newer versions of coot (0.5.2 or later) seem to work fine.
HTH
Carsten
-----Original Message----- *From:* [email protected] [mailto:[email protected]]*On Behalf Of *crystallogrphy *Sent:* Thursday, March 19, 2009 7:22 PM *To:* [email protected] *Subject:* [phenixbb] question about generating cif and pdb file using elbow
Hi, I am using phenix.elbow to generate pdb and cif files with the tripos format file:
phenix.elbow --initial_geometry egcg.mol2 --opt --output="LIG" --pdb-ligand
The input pdb file contains hydrogen atoms and the output pdb file also contains hydrogen atom. My crystal data only difftracted to 2.4A, so hydrogen atoms cannot be seen. In the refinement, my ligand should not contain hydrogen atoms. So I add one more option not to add hydrogen following the online phenix documentation:
phenix.elbow --initial_geometry --write-hydrogens=False egcg.mol2 --opt --output="LIG" --pdb-ligand
*However, the program failed. Does anyone know why?* Usage: phenix.elbow [options] *phenix.elbow: error: no such option: --write-hydrogens*
-- Qun Wan Department of Pharmacology, Case Western Reserve University 10900 Euclid Avenue, Cleveland, OH 44106 email: [email protected] mailto:[email protected] lab phone: 216-368-3337
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