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Keep it together: restraints in crystallographic refinement of macromolecule–ligand complexes

A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over rec...

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Detalles Bibliográficos
Autores principales: Steiner, Roberto A., Tucker, Julie A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2017
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5297912/
https://www.ncbi.nlm.nih.gov/pubmed/28177305
http://dx.doi.org/10.1107/S2059798316017964
Descripción
Sumario:A short introduction is provided to the concept of restraints in macromolecular crystallographic refinement. A typical ligand restraint-generation process is then described, covering types of input, the methodology and the mechanics behind the software in general terms, how this has evolved over recent years and what to look for in the output. Finally, the currently available restraint-generation software is compared, concluding with some thoughts for the future.