Hi, > I seem to be encountering a problem with Refmac refinement of a > > structure containing anisotropic B factors. I have been using TLS > > refinement and individual anisotropic B refinement, which may not be > > correct technique, but it does lower my R and Rfree versus aniso B > > refinement alone (see below). > > I don't think that combination makes any sense. >
it does make perfect sense (to me), see discussion here (for example): http://www.phenix-online.org/newsletter/ (article "On atomic displacement parameters...") but currently cannot be done (properly) using any of existing refinement software. So, yes, you are right, the above strategy should not be used. Have a good week-end, Pavel.
