Local heterogeneity analysis of crystallographic and cryo-EM maps using shell-approximation.

ABSTRACT: In X-ray crystallography and cryo-EM, experimental maps can be heterogeneous, showing different level of details in different regions. In this work we interpret heterogeneity in terms of two parameters, assigned individually for each atom, combining the conventional atomic displacement parameter with the resolution of the atomic image in the map. We propose a local real-space procedure to estimate the values of these heterogeneity parameters, assuming that a fragment of the density map and atomic positions are given. The procedure is based on an analytic representation of the atomic image, as a function of the inhomogeneity parameters and atomic coordinates. In this article, we report the results of the tests both with maps simulated and those derived from experimental data. For simulated

SUBMITTER: Lunin VY 

PROVIDER: S-EPMC10329102 | biostudies-literature | 2023

REPOSITORIES: biostudies-literature