Crystal Structure Refinement

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.

Author Biography

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 Göttingen
Tammannstr. 4
D-37077 Göttingen, 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. Müller taught basic and advanced crystallography (both theory and lab classes) in Göttingen, Los Angeles and now at MIT, and has held several structure refinement workshops around the USA and in Germany.