Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 363

High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits.

0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 363 with the SMILES code COC(=O)C1=CC(=NN1)C(C)C

All 364 structures of this series were generated by an automated refinement pipeline and, thus, not refined to full convergence (e.g. since no manual (re-)building was performed, fragments are missing in the structural model even when present as indicated by the electron density)

fragment screening, method development, aspartic protease, HYDROLASE