Re: [phenixbb] Geometry Restraints - Anisotropic truncation

Yes, "never" is too big a word for this, but writing "nearly never" simply begs for explanation. The rejection test that Pavel and Randy perform is extremely conservative and individualistic. In addition, the last time I looked in a Phaser log file the excluded reflections were individually listed and, as you said, the exile is not permanent - there is a parole hearing every round of the calculation. This is very different than the mass rejections being discussed here. Dale On 05/03/12 10:23, Nathaniel Echols wrote:

On Thu, May 3, 2012 at 10:05 AM, Dale Tronrud wrote:

...

An important point is that the Fc's must never be used to judge the quality of the Fo's in a production environment.

I'm not sure that's completely fair - they can certainly be used to identify Fobs values that are wildly at odds with expectations. This is what Pavel does with outlier rejection in phenix.refine (I forget the exact reference for this protocol but I think it's Read 1999 or something like that). The difference, I think, is one of degree, and also that (at least in the current version) the outliers are recalculated at each cycle of refinement and never permanently excluded, unlike anisotropic truncation.

-Nat _______________________________________________ phenixbb mailing list [email protected] http://phenix-online.org/mailman/listinfo/phenixbb