Elke

Can you send the files so I can check? Also what version are you using? And are you using the GUI?

Cheers

Nigel

---
Nigel W. Moriarty
Building 33R0349, Molecular Biophysics and Integrated Bioimaging
Lawrence Berkeley National Laboratory
Berkeley, CA 94720-8235
Phone : 510-486-5709     Email : NWMoriarty@LBL.gov
Fax   : 510-486-5909       Web  : CCI.LBL.gov


On Wed, Nov 18, 2020 at 3:14 AM Schulz, Eike-Christian <eike.schulz@mpsd.mpg.de> wrote:

Dear all,

 

I am running phenix.ensemble_refinement on a covalent protein-ligand complex providing the same parameter-files used for phenix.refine. I also included the .def and .cif files generated by phenix.ligand_linking.

 

However, in quite a few of the ensemble structures, the covalent link exceeds 5Å, which is obviously wrong. How can I obtain ensemble structures with reasonable covalent bond length?

 

Best,

 

Eike

 

 

————————————————————————————

Dr. Eike C. Schulz 

Max Planck Institute for the Structure and Dynamics of Matter

Luruper Chaussee 149 | 22761 Hamburg | Germany

Building 99 (CFEL) | Office O2.101

Phone +49 (0)40 8998-6264 | Fax +49 (0)40 8994-6264 | Website www.mpsd.mpg.de

 

 

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