James, > On 7 Mar 2020, at 21:01, James Holton <jmhol...@lbl.gov> wrote: > > Yes, that's right. Model B factors are fit to the data. That Boverall gets > added to all atomic B factors in the model before the structure is written > out, yes?
Almost true. It depends how the programs are written. In MAIN this is not necessary. > The best estimate we have of the "true" B factor is the model B factors we > get at the end of refinement, once everything is converged, after we have > done all the building we can. It is this "true B factor" that is a property > of the data, not the model, and it has the relationship to resolution and map > appearance that I describe below. Does that make sense? This is how it almost always is. Sometimes the best fit is achieved when model Baverage is higher than Fcalc fit to Fobs would suggest it. In such cases the difference is subtracted again during Fcalc to Fobs scaling. I did not investigate this any further, but maybe someone else has an idea or already established solution. best, dusan > > -James Holton ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
