Format

Send to

Choose Destination
Acta Crystallogr D Biol Crystallogr. 2013 Aug;69(Pt 8):1342-57. doi: 10.1107/S0907444913008408. Epub 2013 Jun 13.

MAIN software for density averaging, model building, structure refinement and validation.

Author information

1
Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, Ljubljana, Slovenia. dusan.turk@ijs.si

Abstract

MAIN is software that has been designed to interactively perform the complex tasks of macromolecular crystal structure determination and validation. Using MAIN, it is possible to perform density modification, manual and semi-automated or automated model building and rebuilding, real- and reciprocal-space structure optimization and refinement, map calculations and various types of molecular structure validation. The prompt availability of various analytical tools and the immediate visualization of molecular and map objects allow a user to efficiently progress towards the completed refined structure. The extraordinary depth perception of molecular objects in three dimensions that is provided by MAIN is achieved by the clarity and contrast of colours and the smooth rotation of the displayed objects. MAIN allows simultaneous work on several molecular models and various crystal forms. The strength of MAIN lies in its manipulation of averaged density maps and molecular models when noncrystallographic symmetry (NCS) is present. Using MAIN, it is possible to optimize NCS parameters and envelopes and to refine the structure in single or multiple crystal forms.

KEYWORDS:

computer programs; macromolecular crystal structure determination; map calculation; molecular graphics; molecular modelling

PMID:
23897458
PMCID:
PMC3727325
DOI:
10.1107/S0907444913008408
[Indexed for MEDLINE]
Free PMC Article

Supplemental Content

Full text links

Icon for International Union of Crystallography Icon for PubMed Central
Loading ...
Support Center