2021 | NATURE COMMUNICATIONS
A method for intuitively extracting macromolecular dynamics from structural disorder
Pearce, Nicholas M; Gros, Piet;
As molecules move in the crystal, this causes a blurring of their electron density, which is captured by B-factors in the atomic model. This disorder therefore captures the macromolecular dynamics happening in the crystal.
We developed the ECHT (Extensible-Component Hierarchical TLS) model, a multi-layered disorder model with components for different scales of motion. By optimising this model with an elastic net approach, we find the parsimonious model for disorder, and thereby reveal likely macromolecular motions and flexbility within the crystal.