On Sun, Mar 18, 2012 at 8:37 AM, Bret Wallace
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 - [email protected] is the best way to reach all of the LBL developers), we can take a look and see if we notice anything. -Nat