Crystal Structure Refinement
A Crystallographer's Guide to SHELXL
Published on 13. July 2006
Book
Hardback
232 pages
978-0-19-857076-9 (ISBN)
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.
Reviews / Votes
`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
More details
Series
Language
English
Place of publication
Oxford
United Kingdom
Target group
Professional and scholarly
Illustrations
76 Zeichnungen, 4 Fotos bzw. Rasterbilder
76 line drawings and 4 halftones
Dimensions
Height: 240 mm
Width: 161 mm
Thickness: 17 mm
Weight
517 gr
ISBN-13
978-0-19-857076-9 (9780198570769)
Copyright in bibliographic data and cover images is held by Nielsen Book Services Limited or by the publishers or by their respective licensors: all rights reserved.
Schweitzer Classification
Persons
Dr. Peter Muller
Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Avenue, Building 2, Room 325
Cambridge, MA 02139, USA
Dr. Regine Herbst-Irmer
Department of Structural Chemistry
Institute of Inorganic Chemistry
University of Goettingen
Tammannstr. 4
D-37077 Goettingen, Germany
Prof. Dr. Anthony L. Spek
Laboratory of Crystal and Structural Chemistry
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8
3584 CH Utrecht, The Netherlands
Dr. Thomas R. Schneider
IFOM - The FIRC Institute of Molecular Oncology
Biocrystallography and Structural Bioinformatics
Via Adamello 16
I-20139 Milan, Italy
Dr. Michael R. Sawaya
Research Faculty, UCLA Technology Center
University of California Los Angeles
Box 951662
Los Angeles, CA 90095-1662, USA
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. Mueller taught basic and advanced crystallography (both theory and lab classes) in Goettingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.
Department of Chemistry
Massachusetts Institute of Technology
77 Massachusetts Avenue, Building 2, Room 325
Cambridge, MA 02139, USA
Dr. Regine Herbst-Irmer
Department of Structural Chemistry
Institute of Inorganic Chemistry
University of Goettingen
Tammannstr. 4
D-37077 Goettingen, Germany
Prof. Dr. Anthony L. Spek
Laboratory of Crystal and Structural Chemistry
Bijvoet Center for Biomolecular Research
Utrecht University
Padualaan 8
3584 CH Utrecht, The Netherlands
Dr. Thomas R. Schneider
IFOM - The FIRC Institute of Molecular Oncology
Biocrystallography and Structural Bioinformatics
Via Adamello 16
I-20139 Milan, Italy
Dr. Michael R. Sawaya
Research Faculty, UCLA Technology Center
University of California Los Angeles
Box 951662
Los Angeles, CA 90095-1662, USA
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. Mueller taught basic and advanced crystallography (both theory and lab classes) in Goettingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.
Content
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