CRYSTALLOGRAPHY CONGRESS 2020

Future challenges in Crystallography

Future challenges for crystallography in structure-based drug discovery are in the fields of data validation, data mining and data management. State-of-the-art validation methodologies in protein crystallography have been broadly documented.  However, successful application of these validation principles requires continuous efforts. Easy-to-use and sophisticated tools for the critical assessment and realistic interpretation of macromolecular model coordinates are still in short supply. Advanced tools designed to tackle the mentioned pitfalls should be of particular interest. These include tools for the visualization and analysis of structure determination statistics, atomic displacement and translation liberation screw motions (TLS) parameters, and structural fluctuations, as well as validation protocols for verifying stereochemistry and agreement with the electron density of all heterogeneous regions of macromolecular models.