Phasing in Crystallography: A Modern Perspective

Phasing in Crystallography: A Modern Perspective

Hardback Iucr Texts on Crystallography

By (author) Carmelo Giacovazzo

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  • Publisher: Oxford University Press
  • Format: Hardback | 432 pages
  • Dimensions: 188mm x 248mm x 24mm | 1,200g
  • Publication date: 5 February 2014
  • Publication City/Country: Oxford
  • ISBN 10: 0199686998
  • ISBN 13: 9780199686995
  • Edition statement: New ed.
  • Illustrations note: 181 b/w illustrations
  • Sales rank: 1,267,096

Product description

Modern crystallographic methods originate from the synergy of two main research streams, the small-molecule and the macro-molecular streams. The first stream was able to definitively solve the phase problem for molecules up to 200 atoms in the asymmetric unit. The achievements obtained by the macromolecular stream are also impressive. A huge number of protein structures have been deposited in the Protein Data Bank. The solution of them is no longer reserved to an elite group of scientists, but may be attained in a large number of laboratories around the world, even by young scientists. New probabilistic approaches have been tailored to deal with larger structures, errors in the experimental data, and modest data resolution. Traditional phasing techniques like ab initio, molecular replacement, isomorphous replacement, and anomalous dispersion techniques have been revisited. The new approaches have been implemented in robust phasing programs, which have been organized in automatic pipelines usable even by non-experts. Protein structures, which 50 years ago could take months or even years to solve, can now be solved in a matter of hours, partly also due to technological advances in computer science. This book describes all modern crystallographic phasing methods, and introduces a new rational classification of them. A didactic approach is used, with the techniques described simply and logically in the main text, and further mathematical details confined to the Appendices for motivated readers. Numerous figures and applicative details illustrate the text.

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Author information

Carmelo Giacovazzo, Professor of Crystallography, Bari University. Director of CNR - IC Institute from 1992 to 2008. President of the European Crystallographic Association from 1997 to 2000. Winner of the European Prize Italgas 1996 for Scientific Research and Innovation; European Crystallographic Association Prize 2003. Editor of the international reviews: Zeitschrift fur Kristallographie and Croatica Chemica Acta. Scientific research: about 300 scientific papers on phasing methods, oriented both to small and to macromolecules. Some of his contributions were quoted in the Nobel Lecture by Herbert Hauptman (1985) as relevant for the solution of the phase problem for small molecules. His theoretical developments allowed to extend to about 2A the limit of the ab initio crystal structure solution of proteins, and allowed a powerful combination of traditional molecular replacement, isomorphous replacement and anomalous dispersion techniques with suitably designed probabilistic approaches.

Review quote

This textbook is recommended to those interested in direct methods of solving the "Phase Problem" in order to find the three-dimensional arrangement of atoms within a crystal by use of data from its X-ray diffraction pattern. It explains how best to assess the relative phase of each diffracted beam essential input for the calculation of an electron-density map of a crystal and how to do it correctly and efficiently. Methods used for macromolecules are also discussed. The book contains many excellent well thought-out illustrations and the mathematical equations are also clearly explained in the text. Jenny P. Glusker, Fox Chase Cancer Centre and University of Pennsylvania Active researchers will find the book extremely useful in order to understand the historical developments, advantages, and limitations of the conceptually different methods for crystallographic phasing. Newcomers and students will find it a clarifying introduction and overview of the tools and trends available in modern crystallographic research. There is no doubt that the volume will soon be another landmark text in the world of crystallography. Gilberto Artioli, University of Padova This book by Carmelo Giacovazzo is indeed a modern perspective of phasing in crystallography, as its title claims. In many parts of this work the author is asking provocative questions and provides well substantiated answers, while keeping the mathematics in the text to a minimum and deferring complicated derivations to carefully constructed appendices. Details of related theoretical works of the author and other writers are skipped wherever possible. This book is very likely to be appreciated by crystallographers interested in the principles of direct methods of phase determination as well as by those who would also like to see the mathematical material involved. Uri Shmueli, Tel Aviv University This textbook of basic to advanced material is by one of the foremost experts on phasing methods in crystallography. Joint winner of the IUCr 2011 Ewald Medal and Prize, Carmelo Giacovazzo presents a coherent synthesis of mathematical methods for crystal structures of all molecule sizes as well as current practice in the discipline. The author describes what works today, within a helpful historical context, making it a book for our time. John Helliwell, University of Manchester Clear and well written [] An excellent book aimed at those wishing to know the present state of phasing in crystallography. Crystallography Reviews

Table of contents

1. Fundamentals of crystallography ; 2. Wilson statistics ; 3. The origin problem, invariants and seminvariants ; 4. The method of joint probability distribution functions, neighborhoods and representations ; 5. The probabilistic estimation of triplet and quartet invariants ; 6. Traditional direct phasing procedures ; 7. Joint probability distribution functions when a model is available: the Fourier syntheses ; 8. Phase improvement and extension ; 9. Charge flipping and VLD (Vive la difference) ; 10. Patterson methods and direct space properties ; 11. Phasing via electron and neutron diffraction data ; 12. Phasing methods for powder data ; 13. Molecular replacement ; 14. Isomorphous replacement techniques ; 15. Anomalous dispersion techniques ; Mathematical Appendices