Direct Phasing in Crystallography: Fundamentals and Applications by Carmelo Giacovazzo

Direct Phasing in Crystallography: Fundamentals and Applications

byCarmelo Giacovazzo

Hardcover | May 1, 1998

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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 recentand 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 dispersiontechniques. 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 directmethods 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 theinterested reader can find suggestions for future work and further reading throughout the book.

About The Author

Professor Carmelo Giacovazzo, Professor of Mineralogy, Dipartemento Geomineralogico, Universita di Bari, Via Orabona, 4 70125 Bari, Italy. Tel: 0039 80 5442590. Fax: 0039 80 5442591. Email: giacovazzo@area. ba.cnr.it
Phasing in Crystallography: A Modern Perspective
Phasing in Crystallography: A Modern Perspective

by Carmelo Giacovazzo

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Fundamentals Of Crystallography
Fundamentals Of Crystallography

by Carmelo Giacovazzo

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Details & Specs

Title:Direct Phasing in Crystallography: Fundamentals and ApplicationsFormat:HardcoverDimensions:528 pages, 9.69 × 7.44 × 2.01 inPublished:May 1, 1998Publisher:Oxford University Press

The following ISBNs are associated with this title:

ISBN - 10:0198500726

ISBN - 13:9780198500728

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Table of Contents

1. Wilson statistics1.A. About pseudosymmetries1.B. Fourier series of representation1.C. A modified Wilson plot procedure2. Structure invariants and semi-invariants and the origin problem3. Triplet invariant estimation and classical direct phasing procedures3.A. Other multi-solution methods4. Direct methods and real space properties4.A. Direct methods and Patterson map properties: additional approaches4.B. Estimating structures semi-invariants from Harker sections4.C. Patterson deconvolution methods5. The method of joint probability distributions5.A. P(E) and the saddle point method6. Representations of structure invariants and semi-invariants6.A. Two algebraic propositions7. The probabilistic estimation of triplet invariants7.A. The probabilistic estimation of quartet invariants8.A. Mathematical derivation of the phase relationship8.B. Mathematical derivation of the sign relationship8.C. Special quartets9. The probabilistic estimation of quintet invariants10. The probabilistic estimation of 1- and 2- phase structure semi-invariants10.A. Some mathematical details about the (1 estimates11. Probabilistic determinantal approaches12. Phasing neutron and electron datan 12.AAbout the elastic scattering of electrons: the kinematical approximation12.B. About HREM image formation13. Direct phasing from powder data14. Macromolecular crystallography techniques and traditional direct methods14.A. Crick and Magdoff relation14.B. Protein phase estimate incorporating the treatment of errors14.C. Solvent flattening14.D. About Fourier synthesis of large use in macromolecular crystallography14.E. Solvent content according to Matthews14.F. Ab initio calculation of low-resolution envelopes15. The integration of direct methods with isomorphous replacement techniques15.A. Karle's Algebraic rule Riso15.B. About local scaling16. The integration of direct methods with anomalous dispersion techniques16.A. Probabilistic treatment of the errors in the SIRAS case16.B. Coefficients in the distribution16.C. The maximal SAS principle17. Molecular replacement techniques and direct methods

Editorial Reviews

' an immense work of scholarship...There is very little of the subject that has been missed and not scrutinized' Acta Crystallographica