Automating crystallographic structure solution and refinement of protein-ligand complexes

A software system for automated protein-ligand crystallography has been implemented in the Phenix suite. This significantly reduces the manual effort required in high-throughput crystallographic studies.

Flexible torsion-angle noncrystallographic symmetry restraints for improved macromolecular structure refinement

Flexible torsion angle-based NCS restraints have been implemented in phenix.refine, allowing improved model refinement at all resolutions. Rotamer correction and rotamer consistency checks between NCS-related amino-acid side chains further improve the final model quality.