Work

ACHESYM: an algorithm and server for standardized placement of macromolecular models in the unit cell

Year: 2014

Type: article

Abstract: Despite the existence of numerous useful conventions in structural crystallography, for example for the choice of the asymmetric part of the unit cell or of reciprocal space, surprisingly no standards are in use for the placement of the molecular model in the unit cell, often leading to inconsistencies or confusion. A conceptual solution for this problem has been proposed for macromolecular crystal structures based on the idea of the anti-Cheshire unit cell. Here, a program and server (called ACHESYM; http://achesym.ibch.poznan.pl) are presented for the practical implementation of this concept. In addition, the first task of ACHESYM is to find an optimal (compact) macromolecular assembly if more than one polymer chain exists. ACHESYM processes PDB (atomic parameters and TLS matrices) and mmCIF (diffraction data) input files to produce a new coordinate set and to reindex the reflections and modify their phases, if necessary.

Source: Acta Crystallographica Section D Biological Crystallography

DOI: 10.1107/s1399004714024572

Authors: Marcin Kowiel, Mariusz Jaskolski, Zbigniew Dauter

Institutions: Poznan University of Medical Sciences, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Adam Mickiewicz University in Poznań, Argonne National Laboratory, National Cancer Institute

Language: English

Topic: Enzyme Structure and Function

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: bronze

Funder: National Cancer Institute

OpenAlex ID: W1971087675