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Nearest-cell: a fast and easy tool for locating crystal matches in the PDB.

ABSTRACT: When embarking upon X-ray diffraction data collection from a potentially novel macromolecular crystal form, it can be useful to ascertain whether the measured data reflect a crystal form that is already recorded in the Protein Data Bank and, if so, whether it is part of a large family of related structures. Providing such information to crystallographers conveniently and quickly, as soon as the first images have been recorded and the unit cell characterized at an X-ray beamline, has the potential to save time and effort as well as pointing to possible search models for molecular replacement. Given an input unit cell, and optionally a space group, Nearest-cell rapidly scans the Protein Data Bank and retrieves near-matches.

SUBMITTER: Ramraj V

PROVIDER: S-EPMC3498934 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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Nearest-cell: a fast and easy tool for locating crystal matches in the PDB.

Ramraj V V Evans G G Diprose J M JM Esnouf R M RM

Acta crystallographica. Section D, Biological crystallography 20121109 Pt 12

When embarking upon X-ray diffraction data collection from a potentially novel macromolecular crystal form, it can be useful to ascertain whether the measured data reflect a crystal form that is already recorded in the Protein Data Bank and, if so, whether it is part of a large family of related structures. Providing such information to crystallographers conveniently and quickly, as soon as the first images have been recorded and the unit cell characterized at an X-ray beamline, has the potentia ...[more]

PMID: 23151636

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