Chapter

Chapter 14.2 MAD and MIR

Crystallography of biological macromolecules

First Online Edition (2006)

Part 14. Anomalous dispersion

  1. J. L. Smith1,
  2. W. A. Hendrickson2,
  3. T. C. Terwilliger3,
  4. J. Berendzen4

Published Online: 1 JAN 2006

DOI: 10.1107/97809553602060000686

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Smith, J. L., Hendrickson, W. A., Terwilliger, T. C. and Berendzen, J. 2006. MAD and MIR. International Tables for Crystallography. F:14:14.2:299–309.

Author Information

  1. 1

    Department of Biological Sciences, Purdue University, West Lafayette, IN 47907-1392, USA

  2. 2

    Department of Biochemistry, College of Physicians & Surgeons of Columbia University, 630 West 168th Street, New York, NY 10032, USA

  3. 3

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

  4. 4

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

Publication History

  1. Published Online: 1 JAN 2006

Abstract

The first part of this chapter discusses multiwavelength anomalous diffraction (MAD). In the second part of the 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