International Tables for Crystallography, Volume B


Book Description

International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page). Volume B presents accounts of the numerous aspects of reciprocal space in crystallographic research. After an introductory chapter, Part 1 presents the reader with an account of structure-factor formalisms, an extensive treatment of the theory, algorithms and crystallographic applications of Fourier methods, and fundamental as well as advanced treatments of symmetry in reciprocal space. In Part 2, these general accounts are followed by detailed expositions of crystallographic statistics, the theory of direct methods, Patterson techniques, isomorphous replacement and anomalous scattering, and treatments of the role of electron microscopy and diffraction in crystal structure determination, including applications of direct methods to electron crystallography. Part 3 deals with applications of reciprocal space to molecular geometry and `best'-plane calculations, and contains a treatment of the principles of molecular graphics and modelling and their applications. A convergence-acceleration method of importance in the computation of approximate lattice sums is presented and the part concludes with a discussion of the Ewald method. Part 4 contains treatments of various diffuse-scattering phenomena arising from crystal dynamics, disorder and low dimensionality (liquid crystals), and an exposition of the underlying theories and/or experimental evidence. Polymer crystallography and reciprocal-space images of aperiodic crystals are also treated. Part 5 of the volume contains introductory treatments of the theory of the interaction of radiation with matter (dynamical theory) as applied to X-ray, electron and neutron diffraction techniques. The simplified trigonometric expressions for the structure factors in the 230 three-dimensional space groups, which appeared in Volume I of International Tables for X-ray Crystallography, are now given in Appendix 1.4.3 to Chapter 1.4 of this volume. Volume B is a vital addition to the library of scientists engaged in crystal structure determination, crystallographic computing, crystal physics and other fields of crystallographic research. Graduate students specializing in crystallography will find much material suitable for self-study and a rich source of references to the relevant literature.




International Tables for Crystallography,Volume C


Book Description

International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. (follow the link on the right hand side of this page). The purpose of Volume C is to provide the mathematical, physical and chemical information needed for experimental studies in structural crystallography. The volume covers all aspects of experimental techniques, using all three principal radiation types, from the selection and mounting of crystals and production of radiation, through data collection and analysis, to interpretation of results. As such, it is an essential source of information for all workers using crystallographic techniques in physics, chemistry, metallurgy, earth sciences and molecular biology.




International Tables for Crystallography, Definition and Exchange of Crystallographic Data


Book Description

International Tables for Crystallography Volume G, Definition and exchange of crystallographic data, describes the standard data exchange and archival file format (the Crystallographic Information File, or CIF) used throughout crystallography. It provides in-depth information vital for small-molecule, inorganic and macromolecular crystallographers, mineralogists, chemists, materials scientists, solid-state physicists and others who wish to record or use the results of a single-crystal or powder diffraction experiment. The volume also provides the detailed data ontology necessary for programmers and database managers to design interoperable computer applications. The accompanying CD-ROM contains the CIF dictionaries in machine-readable form and a collection of libraries and utility programs. This volume is an essential guide and reference for programmers of crystallographic software, data managers handling crystal-structure information and practising crystallographers who need to use CIF.




International Tables for Crystallography, Volume I


Book Description

X-ray absorption spectroscopy and X-ray emission spectroscopy are complementary to crystallographic methods, particularly for materials science and the study of nanostructure and systems with partial disorder and partial local order, including solutions, gases, liquids, glasses and powders. This new volume of International Tables for Crystallography has nine parts and over 150 chapters contributed by a wide range of international experts. Part 1 provides a brief overview and introduction to the background of X-ray absorption spectroscopy (XAS) and experimental facilities. Part 2 discusses the quantum theory of XAS and related approaches. Part 3 describes both standard and advanced experimental methods used in XAS, X-ray emission spectroscopy (XES) and related techniques. Part 4 covers both standard and more advanced pre-processing of data. Part 5 gives an extensive overview of the analysis of experimental data. Part 6 provides details of the major software packages for data collection, reduction and analysis. Part 7 outlines the importance in science, reporting and hypothesis testing of the exchange of input and processed output data, and data deposition. It also presents excerpts of tables of data and supplementary material for XAS, pre-edge studies, X-ray absorption near-edge spectroscopy (XANES) and X-ray absorption fine structure (XAFS) studies. These tables are also available in full as online supporting information. Part 8 explores a wide range of applications of XAS in fields including materials science, physics, chemistry, biology, earth sciences, catalysis and cultural heritage. Part 9 presents definitions of the terms and quantities used, as developed by the International Union of Crystallography's Commission on XAFS. The volume has been written for the worldwide XAS community of thousands of practitioners, beamline scientists, experts and academics, and for the novice user who wishes to know what XAS and XES can do for them and how they may use these techniques for their particular purposes. The volume is therefore intended to be a self-contained, authoritative reference work that can also be used for training, learning or teaching, providing practical guidance for readers of all levels of experience. More information on the volumes in the series International Tables for Crystallography can be found at https://it.iucr.org.




Structural Biology in Drug Discovery


Book Description

With the most comprehensive and up-to-date overview of structure-based drug discovery covering both experimental and computational approaches, Structural Biology in Drug Discovery: Methods, Techniques, and Practices describes principles, methods, applications, and emerging paradigms of structural biology as a tool for more efficient drug development. Coverage includes successful examples, academic and industry insights, novel concepts, and advances in a rapidly evolving field. The combined chapters, by authors writing from the frontlines of structural biology and drug discovery, give readers a valuable reference and resource that: Presents the benefits, limitations, and potentiality of major techniques in the field such as X-ray crystallography, NMR, neutron crystallography, cryo-EM, mass spectrometry and other biophysical techniques, and computational structural biology Includes detailed chapters on druggability, allostery, complementary use of thermodynamic and kinetic information, and powerful approaches such as structural chemogenomics and fragment-based drug design Emphasizes the need for the in-depth biophysical characterization of protein targets as well as of therapeutic proteins, and for a thorough quality assessment of experimental structures Illustrates advances in the field of established therapeutic targets like kinases, serine proteinases, GPCRs, and epigenetic proteins, and of more challenging ones like protein-protein interactions and intrinsically disordered proteins




X-Ray Crystallography of Biomacromolecules


Book Description

Written by one of the most significant contributors to the progress of protein crystallography, this practical guide contains case studies, a troubleshooting section and pointers on data interpretation. It covers the theory, practice and latest achievements in x-ray crystallography, such that any researcher in structural biology will benefit from this extremely clearly written book. Part A covers the theoretical basis and such experimental techniques as principles of x-ray diffraction, solutions for the phase problem and time-resolved x-ray crystallography. Part B includes case studies for different kinds of x-ray crystal structure determination, such as the MIRAS and MAD techniques, molecular replacement, and the difference Fourier technique.




Biomolecular Crystallography


Book Description

Synthesizing over thirty years of advances into a comprehensive textbook, Biomolecular Crystallography describes the fundamentals, practices, and applications of protein crystallography. Illustrated in full-color by the author, the text describes mathematical and physical concepts in accessible and accurate language. Biomolecular Crystallography will be a valuable resource for advanced undergraduate and graduate students and practitioners in structural biology, crystallography, and structural bioinformatics.




International Tables for Crystallography,Volume F:


Book Description

International Tables for Crystallography are no longer available for purchase from Springer. For further information please contact Wiley Inc. International Tables for Crystallography, Volume F, Crystallography of biological macromolecules is an expert guide to macromolecular crystallography for the modern structural biologist. It was commissioned by the International Union of Crystallography in recognition of the extraordinary contributions that knowledge of macromolecular structure has made, and will make, to the analysis of biological systems, from enzyme catalysis to the workings of a whole cell, and to the growing field of structural genomics. The volume covers all stages of a crystallographic analysis from the preparation of samples using the techniques of molecular biology, through crystallization, diffraction data collection, phase determination, structure validation and structure analysis. Although the book is written for experienced scientists, it is recognized that the reader is more likely to be a biologist interested in structure than a classical crystallographer interested in biology. Thus there are chapters on the fundamentals, history and current perspectives of macromolecular crystallography, as well as the availability of useful programs and databases including the Protein Data Bank. Each chapter is written by an internationally recognized expert.




International Tables for Crystallography, Definition and Exchange of Crystallographic Data


Book Description

International Tables for Crystallography is the definitive resource and reference work for crystallography and structural science. Each of the volumes in the series contains articles and tables of data relevant to crystallographic research and to applications of crystallographic methods in all sciences concerned with the structure and properties of materials. Emphasis is given to symmetry, diffraction methods and techniques of crystal-structure determination, and the physical and chemical properties of crystals. The data are accompanied by discussions of theory, practical explanations and examples, all of which are useful for teaching. Volume G deals with methods and tools for organizing, archiving and retrieving crystallographic data. The volume describes the Crystallographic Information File (CIF), the standard data exchange and archival file format used throughout crystallography. The volume is divided into five parts: Part 1 – An introduction to the development of CIF. Part 2 – Details concepts and specifications of the files and languages. Part 3 – Discusses general considerations when defining a CIF data item and the classification and use of data. Part 4 - Defines all the data names for the core and other dictionaries. Part 5 - Describes CIF applications, including general advice and considerations for programmers. The accompanying software includes the CIF dictionaries in machine-readable form and a collection of libraries and utility programs. Volume G is an essential guide for programmers and data managers handling crystal-structure information, and provides in-depth information vital for recording or using single-crystal or powder diffraction data in small-molecule, inorganic and biological macromolecular structure science. More information on the series can be found at: http://it.iucr.org




Aperiodic Crystals


Book Description

Over the past several decades, a This book deals with the characterisation of the structure, the structure determination and the study of the physical properties, especially dynamical and electronic properties of aperiodic crystals. The treatment is based on a description in a space with more dimensions than three, the so-called superspace. This allows us to generalise the standard crystallography and to look differently at the dynamics. The three main classes of aperiodic crystals, modulated phases, incommensurate composites and quasicrystals are treated from a unified point of view, which stresses similarities of the various systems. The book assumes as a prerequisite a knowledge of the fundamental techniques of crystallography and the theory of condensed matter, and covers the literature at the forefront of the field. Since the first edition of this book in 2007, the field of aperiodic crystals has developed considerably, with the discovery of new materials and new structures. Progress has been made in structure determination, in the interpretation and understanding of the structural characteristics and in the calculation of electrons and phonons. This new edition reflects these new developments, and it includes discussions of natural quasicrystals, incommensurate magnetic and multiferroic structures, photonic and mesoscopic quasicrystals. The second edition also includes a number of new exercises that give the reader an opportunityt to check their understanding of the material.