JLigand: a graphical tool for the CCP4 template-restraint library

International Union of Crystallography (IUCr) - Tập 68 Số 4 - Trang 431-440 - 2012
Andrey A. Lebedev1, Paul G. Young2, Michail N. Isupov3, О.В. Мороз4, A. A. Vagin4, Garib N. Murshudov5
1CCP4, STFC Rutherford Appleton Laboratory, Harwell Oxford, Didcot OX11 0QX, England
2York Digital Library, University of York, Heslington, York YO10 5DD, England
3Henry Wellcome Building for Biocatalysis, Biosciences, College of Life and Environmental Sciences, University of Exeter, Stocker Road, Exeter EX4 4QD, England
4Structural Biology Laboratory, University of York, Heslington, York YO10 5DD, England
5Structural Studies Division, MRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 0QH, England

Tóm tắt

Biological macromolecules are polymers and therefore the restraints for macromolecular refinement can be subdivided into two sets: restraints that are applied to atoms that all belong to the same monomer and restraints that are associated with the covalent bonds between monomers. The CCP4 template-restraint library contains three types of data entries defining template restraints: descriptions of monomers and their modifications, both used for intramonomer restraints, and descriptions of links for intermonomer restraints. The library provides generic descriptions of modifications and links for protein, DNA and RNA chains, and for some post-translational modifications including glycosylation. Structure-specific template restraints can be defined in a user's additional restraint library. Here, JLigand, a new CCP4 graphical interface to LibCheck and REFMAC that has been developed to manage the user's library and generate new monomer entries is described, as well as new entries for links and associated modifications.

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International Union of Crystallography (IUCr)

Tập 68 Số 4

431-440

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