hi phenix-bb in the standard phenix.refine scripts there are options for adding user defined restraints on bonds and angles, but not on dihedrals. Is this currently possible in phenix.refine? One application would be to restrain the phi-psi angles of a low resolution structure to phi-psi angles from a high-res structure of the same protein, an option previously made possible for xplor in the USF program XPLO2D gregers Gregers Rom Andersen Associate professor Department of Molecular Biology University of Aarhus Gustav Wiedsvej 10C DK8000 Aarhus C phone +45 89425024 fax +45 86123178 www.bioxray.au.dk/gra
Hi Gregers,
in the standard phenix.refine scripts there are options for adding user defined restraints on bonds and angles, but not on dihedrals.
you can define bonds and angles for any selected atoms as described in "Definition of custom bonds and angles" section of phenix.refine documentation: http://www.phenix-online.org/documentation/refinement.htm
Is this currently possible in phenix.refine? One application would be to restrain the phi-psi angles of a low resolution structure to phi-psi angles from a high-res structure of the same protein,
The work on this option is in progress (Jeff - is it available ?). phenix.refine has secondary structure restraints option that may be useful if you are refining at low resolution. Pavel.
Is this currently possible in phenix.refine? One application would be to restrain the phi-psi angles of a low resolution structure to phi-psi angles from a high-res structure of the same protein,
The work on this option is in progress (Jeff - is it available ?).
Hi everyone, I am working on this very approach right now, and hopefully it will be available shortly in a future release. I will send a message out to the mailing list when there is an installer available with this feature. Thanks for your input, Jeff
participants (3)
-
Gregers Rom Andersen -
Jeff Headd -
Pavel Afonine