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Direct Phasing in Crystallography Fundamentals and Applications




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Dettagli

Genere:Libro
Lingua: Inglese
Pubblicazione: 11/1998





Trama

Direct methods are now used in a 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 development. This book describes the fundamental methods; 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 throughout the various chapters to verify the mathematical techniques and to provide practical examples. This book offers both a comprehensive description of direct methods in crystallography and an invaluable
reference tool. The first three chapters provide an introduction to the field, with sufficient material to constitute a university course. 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 complement 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.




Note Editore

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.




Sommario

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
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




Autore

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










Altre Informazioni

ISBN:

9780198500728

Condizione: Nuovo
Collana: International Union of Crystallography Monographs on Crystallography
Dimensioni: 241 x 51.0 x 162 mm Ø 1353 gr
Formato: Copertina rigida
Illustration Notes:8 halftones, 226 line drawings
Pagine Arabe: 792


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