Crystal Structure Refinement
A Crystallographer's Guide to SHELXL
Peter Müller, Regine Herbst-Irmer, Anthony Spek, Thomas Schneider, and Michael Sawaya
Price: £55.00 (hardback)
ISBN-13: 978-0-19-857076-9
Publication date: 13 July 2006
232 pages, 4 halftones, 76 line illus., 234x156 mm
Series: International Union of Crystallography Texts on Crystallography number 8
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| Reviews |
| - '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
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| Description | | - Based on SHELXL, by far the world's most widely used computer program for refinement of crystal structures.
- Mixture of textbook and tutorial: detailed examples, and all files required to reproduce the refinements are provided on a CD-ROM.
- Addresses wide variety of potential buyers: students, postdocs, faculty, scientists in academia and industry.
- New and needed: clear lack of documentation and training for SHELXL which this book will help to rectify.
| | 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. |
Readership: A broad range of students and professionals in chemistry, structural biology, physics and crystallography.
| Contents |
1.
SHELXL
,
Sheldrick/Muller
2.
Crystal Structure Refinement
,
Muller
3.
Hydrogen Atoms
,
Muller
4.
Atom Type Assignment
,
Muller
5.
Disorder
,
Muller
6.
Pseudo Symmetry
,
Muller
7.
Twinning
,
Herbst-Irmer
8.
Artefacts
,
Muller
9.
Structure Validation
,
Spek
10.
Protein Refinement with SHELXL
,
Schneider
11.
Protein Structure (Cross) Validation
,
Sawaya
12.
General Remarks
,
Muller
|
| Authors, editors,
and contributors |
Peter Müller, Department Chemistry, MIT,
Regine Herbst-Irmer, University of Gottingen,
Anthony Spek, Utrecht University,
Thomas Schneider, FIRC Institute of Molecular Oncology, and
Michael Sawaya, University of California, Los Angeles
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