Re: [phenixbb] pseudo-translational symmetry refinement

Hi, Your translation on (0,0,0.5) is indeed the cause for the intensity stats looking differnt then 'normal' data. What are your R-values? Is your unit cell 'full'? i.e. is the packing such that a connected network of molecule exists such that the crystal doesn't fall apart? Cheers Peter

- /<I>^2 : 2.519 - <F>^2/ : 0.724 - <|E^2-1|> : 0.854 - <|L|>, : 0.504, 0.337

Patterson analyses - Largest peak height : 67.742 (corresponding p value : 4.897e-06) ------------------------------------------------------------------------------- The structure was solved by auto-sad at 2.7A. However, the r-factor can not be lowered by phenix.refine (TLS+ADP+rigid). Is there any manipuliations we can do to deal with this situation?

[a hidden ps, trying not to offend anyone]: In general, one should 'treat' the target function in refinement rather than the data. Randy has done some work on developing specific target functions / adapters for refinement with translational symmetry, but that is not yet in a production stage as far as I can tell. If 'treating' merged data and using it in refinement would be acceptable, I propose we modify Fobs according to the following rule, producing lower R-values: Fobs-treated = Fobs - (Fobs-Fcalc)*beta Where beta is a parameter of choice between 0 and 1, beta will reflect the confidence of the researcher in her/his structure. This clearly seems unacceptable to me, unless beta is set to zero ...