International Tables for Crystallography
Automated MAD and MIR structure solution 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. |
Access, prices and ordering
International Tables for Crystallography is available online as a full set of volumes through Wiley.
If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.
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.