14 Nov
2014
14 Nov
'14
12:26 a.m.
@Pavel -I was experimenting with NO restraints (since this was 0.8A structure)
Unrestrained refinement at 0.8A resolution is unlikely to yield anything good.
Just to clarify, when you say restraints, you are talking about wxc right?
Refinement target is T = wxc * wxc_scale * Tdata + wc * Trestraints. This is all detailed in: Towards automated crystallographic structure refinement with phenix.refine. Afonine PV, Grosse-Kunstleve RW, Echols N, Headd JJ, Moriarty NW, Mustyakimov M, Terwilliger TC, Urzhumtsev A, Zwart PH, Adams PD. Acta Cryst. D68, 352-367 (2012). http://journals.iucr.org/d/issues/2012/04/00/ba5180/ba5180.pdf Pavel