Can B factors only be calculated from experimentally determined protein structures (e.g. pdb files)?

Question

[Qingyang Xiao]

Hi,

Can B factors only be calculated from experimentally determined protein structures (e.g. pdb files)?

Given the protein primary sequence, B factors can only be estimated rather be determined, right?

Thanks!

Answer 1

[Mensur Dlakic]

B-factors are not calculated from PDB files. They are experimentally measured from electron density during structure calculations, and their values placed into PDB files.

Regions of sequence disorder can be predicted from sequence, so there is a way to predict that they will likely have high B-factors. But no, B-factors can't be reliably predicted from sequence alone.