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GEMMI and Servalcat restrain REFMAC5.

Published version

Published version
Peer-reviewed

Repository DOI


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Abstract

Macromolecular refinement uses experimental data together with prior chemical knowledge (usually digested into geometrical restraints) to optimally fit an atomic structural model into experimental data, while ensuring that the model is chemically plausible. In the CCP4 suite this chemical knowledge is stored in a Monomer Library, which comprises a set of restraint dictionaries. To use restraints in refinement, the model is analysed and template restraints from the dictionary are used to infer (i) restraints between concrete atoms and (ii) the positions of riding hydrogen atoms. Recently, this mundane process has been overhauled. This was also an opportunity to enhance the Monomer Library with new features, resulting in a small improvement in REFMAC5 refinement. Importantly, the overhaul of this part of CCP4 has increased flexibility and eased experimentation, opening up new possibilities.

Description

Keywords

GEMMI, REFMAC5, Servalcat, model refinement, Proteins, Software, Crystallography, X-Ray, Models, Molecular, Macromolecular Substances, Protein Conformation

Journal Title

Acta Crystallogr D Struct Biol

Conference Name

Journal ISSN

2059-7983
2059-7983

Volume Title

79

Publisher

International Union of Crystallography (IUCr)