International Tables for Crystallography

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International Tables for Crystallography (2006). Vol. F, Section 14.2.2.8
Automated MAD and MIR structure solution
T. C. Terwilliger and J. Berendzen. International Tables for Crystallography (2012). Vol. F, ch. 14.3, pp. 379-383  [ doi:10.1107/97809553602060000846 ]

Abstract

In this chapter, the Solve software is described. Solve is designed to automate the solution of macromolecular X-ray structures in straightforward cases. The overall approach is to link together, in a seamless procedure, all the analysis steps that a crystallographer would normally carry out. In the process, the software converts each decision-making step into an optimization problem. A key element of the procedure is the scoring and ranking of possible solutions. For MAD data, a second key element is the conversion of MAD data to pseudo-SIRAS data, allowing for much faster structure solution. The automated procedure has been used to determine structures with as many as 56 selenium atoms in the asymmetric unit.


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About International Tables for Crystallography

International Tables for Crystallography is the definitive resource and reference work for crystallography. The multi-volume series comprises articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials.