Chapter

Chapter 18.9 Macromolecular applications of SHELX

Crystallography of biological macromolecules

Second Online Edition (2012)

Part 18. Refinement

  1. G. M. Sheldrick

Published Online: 14 APR 2012

DOI: 10.1107/97809553602060000863

International Tables for Crystallography

International Tables for Crystallography

How to Cite

Sheldrick, G. M. 2012. Macromolecular applications of SHELX. International Tables for Crystallography. F:18:18.9:529–533.

Author Information

  1. Lehrstuhl für Strukturchemie, Universität Göttingen, Tammannstrasse 4, D-37077 Göttingen, Germany

Publication History

  1. Published Online: 14 APR 2012

Abstract

The SHELX system for small-molecule crystallography dates back to the early 1970s. The current refinement program, SHELXL97, is also useful for high-resolution macromolecular refinement. SHELXC, D and E are more recent additions for experimental phasing using single-wavelength anomalous dispersion (SAD), single isomorphous replacement (SIR), combined SAD and SIR (SIRAS), multi-wavelength anomalous dispersion (MAD) and radiation-damage-induced phasing (RIP) data. They are fast and simple to use, and in favourable cases produce high-quality maps despite very weak initial phase information.

Keywords:

  • SHELX;
  • SHELXC;
  • SHELXD;
  • SHELXE;
  • SHELXL;
  • refinement;
  • experimental phasing;
  • substructure solution;
  • density modification;
  • autotracing