On Saturday, 29 May 2021 02:12:16 PDT Gergely Katona wrote:
[...snip...]
I think the assumption of independent variations per atoms is too strong
in many cases and does not give an accurate picture of uncertainty.
[...snip...]
Gergely, you are revisiting a line of thought that historically led
t
Dear CCP4bbers,
As Zbyszek and some others wrote, the explanation of B factors is linked to the
mathematical expression of structure factors: the X-ray crystallographer
primary data are projections of the reciprocal space. And it's probably better
to keep this primary info in PDB files rather t
Hi,
It is enough to have Ų as unit to express uncertainty in 3D, but one can
express it with a single number only in a very specific case when the atom is
isotropic. Few atoms have a naturally isotropic distribution around their mean
position in very high resolution protein crystal structures.
