Chapter 14.3 Automated MAD and MIR structure solution

Crystallography of biological macromolecules

Second Online Edition (2012)

Part 14. Anomalous dispersion

  1. T. C. Terwilliger1,
  2. J. Berendzen2

Published Online: 14 APR 2012

DOI: 10.1107/97809553602060000846

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Terwilliger, T. C. and Berendzen, J. 2012. Automated MAD and MIR structure solution. International Tables for Crystallography. F:14:14.3:379–383.

Author Information

  1. 1

    Bioscience Division, Mail Stop M888, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

  2. 2

    Biophysics Group, Mail Stop D454, Los Alamos National Laboratory, Los Alamos, NM 87545, USA

Publication History

  1. Published Online: 14 APR 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.


  • Solve;
  • anomalous‐scatterer labels for MAD;
  • anomalous scattering;
  • anomalous scattering factors;
  • automated structure solution for MAD and MIR;
  • MAD;
  • MIR;
  • multiple isomorphous replacement;
  • multiwavelength anomalous diffraction;
  • phasing;
  • scattering factors;
  • structure solution