Fig. 5: Detection of internal motions by diffuse Patterson analysis.
From: Diffuse X-ray scattering from correlated motions in a protein crystal
a The diffuse Patterson map represents the autocorrelation of the difference electron density and is a function of the vector r between points in the crystal (dashed circle corresponds to \(\left|{\bf{r}}\right|=10\) Å). The experimental diffuse Patterson in the a-b plane contains peaks at the lattice nodes (left) and continuous fluctuations that are most intense near the origin (right). b–e Diffuse Patterson maps simulated from models. The lattice model underestimates the fluctuations at short length scales, but addition of full internal dynamics reproduces the experimental pattern. f The standard deviation of the diffuse Patterson maps in spherical shells of constant pair-distance for the experimental map (black diamonds), lattice model (blue), internal model (green), and the combined model (dark red). g The reciprocal space correlation coefficient (CC) between experiment and simulation in shells of constant resolution within the central part of the Patterson map (\(2\,{<}\,\left|{\bf{r}}\right|\,{<}\,25\) Å) . The colors are the same as in (f). The 343-unit cell MD simulation is in orange. The dashed line shows CC*. h Gain in CC relative to the lattice dynamics model alone (blue) for the combined model (dark red) and the model in which domain motion was suppressed (black dashed line).
