Automated MAD and MIR structure solution
Thomas C. Terwilliger, Joel Berendzen · International Tables for Crystallography · 2012
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.