title: MAIN software for density averaging, model building, structure refinement and validation.
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.
authors.affiliation: Biochemistry and Molecular and Structural Biology, Jozef Stefan Institute, Jamova 39, Ljubljana, Slovenia. dusan.turk@ijs.si
authors.forename: Dušan
authors.initials: D
authors.lastname: Turk
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry; D002403:Cathepsins / Q000737:chemistry; D018360:Crystallography, X-Ray; D003546:Cysteine Endopeptidases / Q000737:chemistry; D004583:Electrons; D005656:Fungal Proteins / Q000737:chemistry; D008958:Models, Molecular; D011487:Protein Conformation; D015203:Reproducibility of Results; D012241:Rhodopseudomonas / Q000737:chemistry; D012645:Selenomethionine / Q000737:chemistry; D012984:Software
chemical_list: D001426:Bacterial Proteins; C411656:Clitocypin protein, Clitocybe nebularis; D005656:Fungal Proteins; D012645:Selenomethionine; D002403:Cathepsins; D003546:Cysteine Endopeptidases; C117627:CTSV protein, human
keywords: computer programs; macromolecular crystal structure determination; map calculation; molecular graphics; molecular modelling
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