Fig. 5: Fragments identified through RT and cryogenic data collection binding at or near the active site of FosAKP.
From: Room-temperature X-ray fragment screening with serial crystallography
Refined RT structures (a, e, i) and cryo structures (b, f, j) are shown with PanDDA event map (blue mesh, 2 σ level) and Z-map (green mesh, 3 σ level) drawn around the ligand (carved at 2 Å), coloring as in previous figures. Protein residues within 4 Å of ligands are depicted as sticks, water molecules as red spheres. An overlay of structures from both temperatures is shown in (c, g, k) (water molecules of RT structures in light red and of cryo structures in light blue). Interaction diagrams of ligands with the protein are shown in (d, h, l) generated using PoseEdit45. Protein residues interacting with the ligands are labeled. Hydrogen bonds are shown as dashed, blue lines. Green lines indicate hydrophobic interactions, yellow dashed line metal coordination.
