Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Crystal Structure Refinement: A Crystallographer's Guide to SHELXL

Hardback International Union of Crystallography Monographs on Crystallography

By (author) Peter Müller, By (author) Regine Herbst-Irmer, By (author) Anthony Spek, By (author) Thomas Schneider, By (author) Michael Sawaya


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  • Publisher: Oxford University Press
  • Format: Hardback | 232 pages
  • Dimensions: 157mm x 236mm x 15mm | 540g
  • Publication date: 7 September 2006
  • Publication City/Country: Oxford
  • ISBN 10: 0198570767
  • ISBN 13: 9780198570769
  • Illustrations note: 76 line drawings and 4 halftones
  • Sales rank: 744,576

Product description

Crystal Structure Refinement is a mixture of textbook and tutorial. As A Crystallographers Guide to SHELXL it covers advanced aspects of practical crystal structure refinement, which have not been much addressed by textbooks so far. After an introduction to SHELXL in the first chapter, a brief survey of crystal structure refinement is provided. Chapters three and higher address the various aspects of structure refinement, from the treatment of hydrogen atoms to the assignment of atom types, to disorder, to non-crystallographic symmetry and twinning. One chapter is dedicated to the refinement of macromolecular structures and two short chapters deal with structure validation (one for small molecule structures and one for macromolecules). In each of the chapters the book gives refinement examples, based on the program SHELXL, describing every problem in detail. It comes with a CD-ROM with all files necessary to reproduce the refinements.

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Author information

Peter Muller has worked in George Sheldrick's research group for over five years, where he received a thorough crystallographic education. He studied chemistry and crystallography (M.S. in 1997) and received his Ph.D. with George Sheldrick in 2001 on a thesis entitled "Problems of Modern High-Resolution Single-Crystal X-Ray Structure Determination" From 2001 to 2004, he spent three years in Los Angeles as a postdoc in David Eisenberg's group at UCLA. There he worked in the field of molecular and structural biology. Currently, he is the director of the X-ray diffraction facility at MIT. Dr. Muller taught basic and advanced crystallography (both theory and lab classes) in Gottingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.

Review quote

A key purchase for a wide population of scientists engaged in crystal structure determination...The depth of coverage of important topics such as twinning and disorder will be very valuable to structural scientists, and will provide information and an approach that is not currently available. Alexander J. Blake, University of Nottingham A high quality text. David J. Watkin, University of Oxford

Table of contents

1. SHELXL ; 2. Crystal Structure Refinement ; 3. Hydrogen Atoms ; 4. Atom Type Assignment ; 5. Disorder ; 6. Pseudo Symmetry ; 7. Twinning ; 8. Artefacts ; 9. Structure Validation ; 10. Protein Refinement with SHELXL ; 11. Protein Structure (Cross) Validation ; 12. General Remarks