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muller peter; herbst-irmer regine; spek anthony; schneider thomas; sawaya michael - crystal structure refinement

Crystal Structure Refinement A Crystallographer's Guide to SHELXL

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Dettagli

Genere:Libro
Lingua: Inglese
Pubblicazione: 07/2006





Note Editore

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.




Sommario

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




Autore

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.










Altre Informazioni

ISBN:

9780198570769

Condizione: Nuovo
Collana: International Union of Crystallography Texts on Crystallography
Dimensioni: 242 x 18.6 x 162 mm Ø 542 gr
Formato: Copertina rigida
Illustration Notes:76 line drawings and 4 halftones
Pagine Arabe: 232


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