Crystal Structure Refinement

Erscheinungsjahr 2019
ISBN: 978-0-19-857076-9
Verlag: Oxford University Press (UK)

Buch, Englisch, 232 Seiten, Print PDF, Format (B × H): 161 mm x 240 mm, Gewicht: 517 g

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.

Autoren/Hrsg.

Muller, Peter

Herbst-Irmer, Regine

Spek, Anthony

Schneider, Thomas

Sawaya, Michael

Fachgebiete

• Naturwissenschaften Physik Mechanik Klassische Mechanik, Newtonsche Mechanik
• Naturwissenschaften Physik Thermodynamik Festkörperphysik, Kondensierte Materie
• Naturwissenschaften Chemie Analytische Chemie
• Naturwissenschaften Physik Physik Allgemein
• Naturwissenschaften Chemie Chemie Allgemein Chemometrik, Chemoinformatik
• Naturwissenschaften Chemie Physikalische Chemie Chemische Kristallographie
• Technische Wissenschaften Maschinenbau | Werkstoffkunde Technische Mechanik | Werkstoffkunde Materialwissenschaft: Metallische Werkstoffe
• Naturwissenschaften Chemie Anorganische Chemie Festkörperchemie
• Technische Wissenschaften Verfahrenstechnik | Chemieingenieurwesen | Biotechnologie Metallurgie

Inhaltsverzeichnis

- 1: Sheldrick/Müller: SHELXL

- 2: Müller: Crystal Structure Refinement

- 3: Müller: Hydrogen Atoms

- 4: Müller: Atom Type Assignment

- 5: Müller: Disorder

- 6: Müller: Pseudo Symmetry

- 7: Herbst-Irmer: Twinning

- 8: Müller: Artefacts

- 9: Spek: Structure Validation

- 10: Schneider: Protein Refinement with SHELXL

- 11: Sawaya: Protein Structure (Cross) Validation

- 12: Müller: General Remarks

Über Autor(innen)

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.