Fig. 6: Fragments identified only through cryo data collection binding at or near the active site of FosAKP.
From: Room-temperature X-ray fragment screening with serial crystallography
For comparison, automatically refined RT structures from samples with the same compound are shown with Z-map around the expected position taken from the cryo structure (a, e, i). 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. Comparison of ligand binding sites with all residues within 4 Å of ligand are shown as sticks. Water molecules are colored lightred (RT) and lightblue (cryo) (c, g, k). Schematic interactions of ligands with FosAKP are shown in the (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, and cyan dashed line pi-pi interactions.
