Crystal Structure Refinement : A Crystallographer's Guide to SHELXL (International Union of Crystallography Texts on Crystallography)

Muller, Peter/ Herbst-Irmer, Regine/ Spek, Anthony

Oxford University Press（2006/07発売）

• 製本 Hardcover:ハードカバー版／ページ数 232 p.／サイズ 76 line drawings
• 言語 ENG
• 商品コード 9780198570769
• DDC分類 548.81

基本説明

Mixture of textbook and tutorial: detailed examples, and all files required to reproduce the refinements are provided on a CD-ROM.

Full 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.

Contents

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