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IL MILIONE : a suite of computer programs for crystal structure solution of proteins
Author(s) -
Burla Maria C.,
Caliandro Rocco,
Camalli Mercedes,
Carrozzini Benedetta,
Cascarano Giovanni L.,
De Caro Liberato,
Siliqi Dritan,
Polidori Giampiero,
Spagna Riccardo,
Giacovazzo Carmelo
Publication year - 2007
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889807010941
Subject(s) - phaser , crystallography , electron density , substructure , multiple isomorphous replacement , suite , graphical user interface , resolution (logic) , crystal structure , reciprocal lattice , ab initio , orientation (vector space) , molecular replacement , atom (system on chip) , computer science , diffraction , chemistry , x ray crystallography , physics , electron , mathematics , geometry , optics , artificial intelligence , history , structural engineering , archaeology , engineering , embedded system , quantum mechanics , programming language , organic chemistry
IL MILIONE is a suite of computer programs devoted to protein crystal structure determination by X‐ray crystallography. It may be used in the following key activities. ( a ) Ab initio phasing, via Patterson or direct methods. The program may succeed even with structures with up to 6000 non‐H atoms in the asymmetric unit, provided that atomic resolution is available, and with data at quasi‐atomic resolution (1.4–1.5 Å). ( b ) Single or multiple isomorphous replacement, single‐ or multiple‐wavelength anomalous diffraction, and single or multiple isomorphous replacement with anomalous scattering techniques. In the first step the program finds the heavy‐atom/anomalous scatterer substructure, then automatically uses the above information to phase protein reflections. Phase extension and refinement are performed by electron density modification techniques. ( c ) Molecular replacement. The orientation and the location of the protein molecules are found via reciprocal space methods. Phase extension and refinement are performed by electron density modification techniques. All the programs integrated into IL MILIONE are controlled by means of a user‐friendly graphical user interface, which is used to input data and to monitor intermediate and final results by means of real‐time updated messages, diagrams and histograms.