I don't quite understand your concern. Do you have some reason to
believe that these B factors shouldn't be greater than 100 A^2?
Setting the B factor to 0 A^2 would make the statement that you
believe that this atom is not moving at all. I really doubt that you
believe this.
You would only set a parameter w/o refinement if you know what value
that parameter should have with much higher reliability than your data
could provide on its own. Generally this is not the case for B factors,
although there are constraints that are reasonable to apply, such as
insisting that a group of atoms all have the same B factor. Such a
constraint is not an appropriate tool for simply reducing the size of
B's that you don't like by grouping them with atoms with lower B's.
Dale Tronrud
On 6/21/2016 9:49 AM, chemocev marker wrote:
> Hi All
> What will be the fate of the residue with the High B-factor. I have some
> residues in my structure with B-factor above then 100 and for some of
> them there is electron density map as well.
> Should I set their value to 0 and refine it or leave it without refinement.
>
> best
>
> Jiri
|