[phenixbb] symmetry related bond restraint

Bryan Lepore bryanlepore at gmail.com
Fri Aug 26 08:49:53 PDT 2011


[ dev-837 ]

I am trying to understand a symmetry operation from coot as it bears
on phenix bond in the geometry restraints. in essence:

in coot, origin-pre-shift is (-1 0 0) and the symmetry-related atom I want is

Y,X,-Z + (0 1 1)

however, the correct operation in phenix is

Y,X,-Z+1

... I suspect I simply do not understand the transformation. if i
could at least confirm this math is correct, i'd appreciate it.

-Bryan
supplemental:

* SG92

* apparently correct because the geometry checks fail otherwise

* the scenario is similar to the thread linked below:
http://www.phenix-online.org/pipermail/phenixbb/2010-April/015000.html

* essentially a crosspost by me on coot the other day :
https://www.jiscmail.ac.uk/cgi-bin/webadmin?A2=COOT;e45be09a.1108

* coot 0.6.2 rev-3562


More information about the phenixbb mailing list