Chapter

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

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.

Keywords:

  • 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