[phenixbb] unwanted disulfids and geometry restraints

Oganesyan, Vaheh OganesyanV at medimmune.com
Thu Jun 27 10:42:39 PDT 2013

I think it should be a smaller number, not bigger.


-----Original Message-----
From: phenixbb-bounces at phenix-online.org [mailto:phenixbb-bounces at phenix-online.org] On Behalf Of Pavel Afonine
Sent: Wednesday, June 26, 2013 6:52 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] unwanted disulfids and geometry restraints

Hi Ursula,

> 1)  I am using phenix.refine on the command line with a .eff file as
> input that was modified from previous GUI phenix runs. My structure
> has several Zn atoms and readyset creates a geometry_restraints file
> for the Zn interactions. I am not sure if phenix.refine gets these
> restraints when I run it from the command line.

check *.geo file that lists all geometry restraints used in refinement.
IF restraints in questions are not there then there is a problem.

> Do I need to read this file in some specific way?

No, just specify it in the command line along with all other files.

> 2) The other question is: phenix refines several of the Cysteine
> neighbors in the Zn environment as disulfids, but they are not. How do
> I prevent this from happening?

Hm.. this isn't easy.. phenix.refine automatically identifies disulfide
bonds and creates restrains for them. This is controlled by
disulfide_distance_cutoff=3 parameter. You can set it to some big
number, so none desulfide bonds will be created automatically, but then
you will need to specify those that you want to have using "Custom bonds":
Sorry, not an easy solution but if desperate you can do it!


phenixbb mailing list
phenixbb at phenix-online.org
To the extent this electronic communication or any of its attachments contain information that is not in the public domain, such information is considered by MedImmune to be confidential and proprietary. This communication is expected to be read and/or used only by the individual(s) for whom it is intended. If you have received this electronic communication in error, please reply to the sender advising of the error in transmission and delete the original message and any accompanying documents from your system immediately, without copying, reviewing or otherwise using them for any purpose. Thank you for your cooperation.

More information about the phenixbb mailing list