Hi Aaron, here is what I would do:
- create 10-20 independent test sets containing 5% of reflections (make sure lattice symmetry is taken into account - Phenix does it by default); - solve and refine structure for each of the data set (make sure you use such a refinement strategy so you don't get very poor Rfree-Rwork gap (like you have right now: 28/40). See how final models, maps and R-factors are different. That will give you an idea about reliability of the results you get and starting point for further thoughts. Of course this is not the only way to tackle this problem, but a possibility. Pavel On Fri, Nov 18, 2011 at 6:36 AM, Aaron Alt <aa...@ibv.csic.es> wrote: > Hi all, > > I have data indexed in I23 with ~3000 unique reflections. Having set > aside 10% of these my refinements still go berserk. The maps do look > fine though. The same happens when reindexed in lower symmetries. > Phenix autobuild finishes for example with 28/40 and I get similiar > results (although it took me longer) tracing manually and refining > with refmac. Does it make sense to set aside 500 reflections in my > case, which would be ~17% of the data? What is the correct way to > deal with data of this type? Ignoring the Rfree completely? > A nice weekend to all, > Aaron >
