The missing link: covalent linkages in structural models

• Published in: Acta crystallographica. Section D, Biological crystallography. Vol. 77; no. 6; pp. 727 - 745
• Main Authors: Nicholls, Robert A., Wojdyr, Marcin, Joosten, Robbie P., Catapano, Lucrezia, Long, Fei, Fischer, Marcus, Emsley, Paul, Murshudov, Garib N.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.06.2021; Wiley Subscription Services, Inc
• Subjects: AceDRG; CCP4 Monomer Library; Constraints; Covalence; covalent linkage; Deposition; Dictionaries; Interatomic distance; Linkages; Macromolecules; Modelling; Proteinase inhibitors; restraint dictionary; SARS‐CoV‐2; Severe acute respiratory syndrome coronavirus 2; Structural models

Covalent linkages between constituent blocks of macromolecules and ligands have been subject to inconsistent treatment during the model‐building, refinement and deposition process. This may stem from a number of sources, including difficulties with initially detecting the covalent linkage, identifyi...