Direct Phasing in Crystallography : Fundamentals and Applications

Direct Methods are the widely used techniques for solving the crystal structures of small molecules, with applications in macromolecular crystallography. This book offers a description of the field and a reference tool for scientists from undergraduate physics, chemistry, biochemistry, mineralogy students, and the professional crystallographer.

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.