Analysis and validation of macromolecular B values.

ABSTRACT: This paper describes a global analysis of macromolecular B values. It is shown that the distribution of B values generally follows the shifted inverse-gamma distribution (SIGD). The parameters of the SIGD are estimated using the Fisher scoring technique with the expected Fisher information matrix. It is demonstrated that a contour plot based on the parameters of the SIGD can play a role in the validation of macromolecular structures. The dependence of the peak-height distribution on resolution and atomic B values is also analysed. It is demonstrated that the B-value distribution can have a dramatically different effect on peak heights at different resolutions. Consequently, a comparative analysis of the B values of neighbouring atoms must account for resolution. A combination of the SIGD,

SUBMITTER: Masmaliyeva RC 

PROVIDER: S-EPMC6503761 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature