[phenixbb] Refinement using data with pseudo translational symmetry

Nathaniel Echols nechols at lbl.gov
Sun Mar 18 08:51:52 PDT 2012

On Sun, Mar 18, 2012 at 8:37 AM, Bret Wallace <bretw319 at gmail.com> wrote:
> I have done a number of things to try to resolve this:
> -rescaling in lower symmetry (P21 and P1)
> -rescaling in the PG P222 and letting the MR program decide the proper space
> group
> -shifting origin and re-refining
> -a number of different refinement protocols (TLS, optimized weights/adp,
> simulated annealing, several cycles of rigid body, etc.)

What did you do about NCS restraints?  The proper application of these
can make a huge difference - and the defaults in phenix.refine could
be better (and will be very soon).

If you're willing to share the input files with us (off-list -
help at phenix-online.org is the best way to reach all of the LBL
developers), we can take a look and see if we notice anything.


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