[phenixbb] Refinement using data with pseudo translational symmetry

Nathaniel Echols nechols at lbl.gov
Sun Mar 18 09:12:37 PDT 2012

On Sun, Mar 18, 2012 at 9:07 AM, Bret Wallace <bretw319 at gmail.com> wrote:
> I have been using the auto.ncs function in phenix, but I haven't really
> looked to see if they are properly defined myself.

The problem with the default NCS restraints is that they're too
strict, and no amount of manual tweaking of atom selections can really
overcome this.  In this case I'd recommend trying two things:

- use torsion NCS restraints (with XYZ weight optimization, probably):
ncs.type=torsion, or equivalent menu in the GUI
- turn off the restraints on NCS-related B-factors: ncs.b_factor_weight=0

You should probably get the latest nightly build for this.


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