Fig. 4.

Recommended practices for interpretation of crystallographic data and validation of protein–ligand models. Flowchart detailing a pathway of recommended practices starting with the electron density data (top right). Important validation steps include, a Inspect the electron density and validate that the electron density supports the ligand model. b Inspect the stereochemistry of the ligand and validate that the ligand model is supported by prior expectations and finally, c inspect the protein and ligand environment and validate that the environment supports the ligand model