Figure 2.

Hydrogen bonding with water in the dataset. Mean numbers of (A) antibody-solvent hydrogen bonds and (B) antibody-bridging water hydrogen bonds formed by the dataset’s holo complexes, for both their static crystal structures and when simulated. Error bars for the simulation means are given to one standard deviation. (C) Anti-IL-1βa’s bridging waters (red spheres) in a representative simulation frame (left) and in the crystal structure (right). The Fv is in blue and the antigen in green.