[phenixbb] 0 for wxc_scale and wxu_scale?
Frank von Delft
frank.vondelft at sgc.ox.ac.uk
Wed Nov 26 15:34:26 PST 2008
>> I am refining a structure with a resolution of 2.1 Angstroem using Phenix.
>> The spacegroup is P 31 2 1 (No. 152) with a twin fraction of 0.37 and twin
>> law -h,-k,l.
>> In the refinement procedure the NCS (4 chains) constraints are on, using
>> individual sites, ADP and occupancy refinement.
> Just a suggestion to quickly try out... What happens if you turn off the
> NCS restraints and do some refinement without using NCS (with and/or
> without optimizing the weights)? I know it depends on many factors, but
> I've seen a good number of cases at around 2A resolution where the
> refinement was better if NCS is not used.
I can't not respond: I've never had a case where *careful* evaluation
and assignment of NCS groups did /not/ allow me to tighten NCS
restraints (without screwing Rfree, of course). But of course, it
requires work: the default procedures aren't good enough yet.
More information about the phenixbb