[phenixbb] maximum allowable B-factor value

Pavel Afonine pafonine at lbl.gov
Wed Oct 27 13:23:47 PDT 2010

  Hi Christian,

> My resolution is 2.1 Ang.. So its high enough for individual B-Factor
> refinement. The density for this particular atom is not that good, which
> explains the high B-Factor for this. As the other atoms of the ligand have
> reasonble B-Factors compared to the main chain they seems to be nearly fully
> occupied. I am a bit in doubt about the possibilty that between the two
> connected atoms the B-Factor changes so drastically.
> The R-Factors are absolutely O.K  R/Rfree 20,32/25,03 rms bond 0,007 rms angle
> 1,363.
> I thought already one could maybe allow a bit more deviation for bond and
> angles.

well in this case it's hard to tell anything without looking at the 
files. What's happening shouldn't normally happen (based on what you 
explain) and if it happens then there must be a reason.

If you want you can send me the files (model+data, and indicated the 
problem atoms) (OFF-LIST) and I will have a look.


More information about the phenixbb mailing list