Overview

Direct methods are, at present, applied to a large variety of cases: X-ray, neutron or electron data; single crystal and powder data; small molecules and macromolecules. While direct methods solved in practice the phase problem for small molecules, their application to macromolecules is recent and still undergoing strong development. The fundamentals of the methods are described: in particular it is shown how the methods can be optimized for powder, neutron or electron data, and how they can be integrated with isomorphous replacement, molecular replacement and anomalous dispersion techniques. Maximum Entropy methods are also described and discussed. Sets of test structures are used to verify, throughout the various chapters, the mathematical techniques there described and to provide practical examples of applications. This book will appeal to a wide variety of readers - offering both a comprehensive description of direct methods in crystallography and an invaluable reference tool. The first three chapters can be considered as an introduction to the field, with sufficient material to constitute a university course and for allowing the expert use of most direct methods programs. Subsequent chapters are aimed at graduate students and working crystallographers. Basic results are described and discussed in the main body of the text, while the appendices compliment these with in depth mathematical details. The quoted literature is extremely wide and the interested reader can find suggestions for future work and further reading throughout the book.

Full Product Details

Author:   Carmelo Giacovazzo (Professor of Mineralogy, Professor of Mineralogy, University of Bari, Italy)
Publisher:   Oxford University Press
Imprint:   Oxford University Press
Volume:   8
Dimensions:   Width: 16.20cm , Height: 5.10cm , Length: 24.10cm
Weight:   1.353kg
ISBN:  

9780198500728

ISBN 10:   0198500726
Pages:   792
Publication Date:   26 November 1998
Audience:   Professional and scholarly ,  Professional & Vocational
Format:   Hardback
Publisher's Status:   Active
Availability:   To order  
Stock availability from the supplier is unknown. We will order it for you and ship this item to you once it is received by us.

Table of Contents

1: Wilson statistics 1.A: About pseudosymmetries 1.B: Fourier series of representation 1.C: A modified Wilson plot procedure 2: Structure invariants and semi-invariants and the origin problem 3: Triplet invariant estimation and classical direct phasing procedures 3.A: Other multi-solution methods 4: Direct methods and real space properties 4.A: Direct methods and Patterson map properties: additional approaches 4.B: Estimating structures semi-invariants from Harker sections 4.C: Patterson deconvolution methods 5: The method of joint probability distributions 5.A: P(E) and the saddle point method 6: Representations of structure invariants and semi-invariants 6.A: Two algebraic propositions 7: The probabilistic estimation of triplet invariants 7.A: The probabilistic estimation of quartet invariants 8.A: Mathematical derivation of the phase relationship 8.B: Mathematical derivation of the sign relationship 8.C: Special quartets 9: The probabilistic estimation of quintet invariants 10: The probabilistic estimation of 1- and 2- phase structure semi-invariants 10.A: Some mathematical details about the (1 estimates 11: Probabilistic determinantal approaches 12: Phasing neutron and electron data n 12.AAbout the elastic scattering of electrons: the kinematical approximation 12.B: About HREM image formation 13: Direct phasing from powder data 14: Macromolecular crystallography techniques and traditional direct methods 14.A: Crick and Magdoff relation 14.B: Protein phase estimate incorporating the treatment of errors 14.C: Solvent flattening 14.D: About Fourier synthesis of large use in macromolecular crystallography 14.E: Solvent content according to Matthews 14.F: Ab initio calculation of low-resolution envelopes 15: The integration of direct methods with isomorphous replacement techniques 15.A: Karle's Algebraic rule Riso 15.B: About local scaling 16: The integration of direct methods with anomalous dispersion techniques 16.A: Probabilistic treatment of the errors in the SIRAS case 16.B: Coefficients in the distribution 16.C: The maximal SAS principle 17: Molecular replacement techniques and direct methods

Reviews

Giacovazzo, an expert in the field . . ., offers excellent, up-to-date coverage of a subject central to the rapidly growing field of crystal structure determinations using X-ray-, neutron-, and electron-diffraction methods. Direct phasing . . . was the subject of the 1985 Nobel Prize in Chemistry and is the workhorse of modern structural investigations. This book is the best comprehensive work on the subject. Giacovazzo begins with first principles and presents the various methods and applications of direct phasing in a systematic, rigorous, and thorough manner. . . . There are many figures, a comprehensive bibliography, several appendixes, and a good index. For molecular biologists, materials scientists, structural chemists, and any other investigators using diffraction techniques. Accessible to graduate students, faculty, researchers, and the occasional gifted upper-division undergraduate. --Choice<br>

Author Information

Professor Carmelo Giacovazzo, Professor of Mineralogy, Dipartemento Geomineralogico, Universitá di Bari, Via Orabona, 4 70125 Bari, Italy. Tel: 0039 80 5442590. Fax: 0039 80 5442591. Email: giacovazzo@area. ba.cnr.it

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