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This unique text/reference presents an overview of the computational aspects of protein crystallization, describing how to build robotic high-throughput and crystallization analysis systems. The coverage encompasses the complete data analysis cycle, including the set-up of screens by analyzing prior crystallization trials, the classification of crystallization trial images by effective feature extraction, the analysis of crystal growth in time series images, the segmentation of crystal regions in images, the application of focal stacking methods for crystallization images, and the visualization of trials. Topics and features: describes the fundamentals of protein crystallization, and the scoring and categorization of crystallization image trials; introduces a selection of computational methods for protein crystallization screening, and the hardware and software architecture for a basic high-throughput system; presents an overview of the image features used in protein crystallization classification, and a spatio-temporal analysis of protein crystal growth; examines focal stacking techniques to avoid blurred crystallization images, and different thresholding methods for binarization or segmentation; discusses visualization methods and software for protein crystallization analysis, and reviews alternative methods to X-ray diffraction for obtaining structural information; provides an overview of the current challenges and potential future trends in protein crystallization. This interdisciplinary work serves as an essential reference on the computational and data analytics components of protein crystallization for the structural biology community, in addition to computer scientists wishing to enter the field of protein crystallization.
Protein crystallography has become vital to further understanding the structure and function of many complex biological systems. In recent years, structure determination has progressed tremendously however the quality of crystals and data sets can prevent the best results from being obtained. With contributions from world leading researchers whose software are used worldwide, this book provides a coherent approach on how to handle difficult crystallographic data and how to assess its quality. The chapters will cover all key aspects of protein crystallography, from instrumentation and data processing through to model building. This book also addresses challenges that protein crystallographers will face such as dealing with data from microcrystals and multi protein complexes. This book is ideal for both academics and researchers in industry looking for a comprehensive guide to protein crystallography.
A complete guide to techniques and procedures for the preparation of proteins for crystallographic studies. Describes methods for protein crystallization; formation of isomorphous heavy atoms; x-ray diffraction and analysis; and photographic and computerbased data collection methods and instrumentation.
Designed for easy use by both new and experienced protein crystallographers, this much-needed book is for anyone interested in solving protein structures by the method of crystallography. It contains many examples ofactual experiments and data, including electron density maps. Computer methods and computer code samples are presented. Practical Protein Crystallography is loaded with new information on area detectors, synchrotron radiation techniques, and the latest computer methods, and features the XtalView software system. Graduate students and teachers in physical biochemistry and pharmaceutical researchers will find this text a timely and convenient aid.
A complete account of the theory of the diffraction of X-rays by crystals, with particular reference to the processes of determining the structures of protein molecules. This book is aimed primarily at structural biologists and biochemists but will also be valuable to those entering the field with a background in physical sciences or chemistry. It may be used at any post-school level, and develops from first principles all relevant mathematics, diffraction and wave theory, assuming no mathematical knowledge beyond integral calculus. The book covers a host of important topics in the area, including: - The practical aspects of sample preparation and X-ray data collection, using both laboratory and synchrotron sources - Data analysis at both theoretical and practical levels - The important role played by the Patterson function in structure analysis, by both molecular replacement and experimental phasing approaches - Methods for improving the resulting electron density map - The theoretical basis of methods used in refinement of protein crystal structures - In-depth explanation of the crucial task of defining the binding sites of ligands and drug molecules - The complementary roles of other diffraction methods: these reveal further detail of great functional importance in a crystal structure.
Analysis of protein structures may reveal their function, regulation and interactions. Almost 90% of the known protein structures were solved using X-ray crystallography; however, many more structures remain unsolved. Protein Structure Initiative (PSI) project was created to speed up structure determination. PSI includes structural genomics (SG) centers that perform high-throughput crystallization which processes hundreds of proteins using standardized protocols. Large quantities of crystallization data generated by PSI fueled research that looked into proteins' properties associated with success of crystallization. In spite of intense research crystallization of proteins is still among the most complex and least understood problems in structural biology. Since SG centers do not focus on individual proteins, but rather on covering the protein structure space, they have certain flexibility in selection of targets. At the beginning of my PhD program we designed and assessed three accurate methods that predict crystallization propensity based on a protein sequence. These methods could be used to prioritize targets based on their predicted propensity for the successful structure determination. We observed that as the crystallization protocols are updated the predictors of crystallization propensity need to be correspondingly upgraded and enhanced. To this end, in the course of the thesis we developed an accurate predictor that generates crystallization propensity and indicates causes of the potential crystallization failure, which can occur at any of the three major steps in the protein crystallization protocol: production of protein material, purification, and production of crystals. Our predictors are empirically compared against state-of-the-art in the field demonstrating favorable predictive performance. Finally, we designed another accurate and runtime-efficient method which we then used to perform first-of-its-kind large-scale analysis of crystallization propensity for proteins encoded in 1,953 fully sequenced genomes. Analysis of these predictions shows that current X-ray crystallography combined with homology modeling could provide an average per-proteome structural coverage of 73% with over 60% coverage for archaea and bacterial proteomes, and between 35 and 70% for eukaryotes. Moreover, our study revealed that use of knowledge-based target selection increases coverage by a significant margin, which for majority of organisms is between 25 to 40%.
This book reviews current techniques used in membrane protein structural biology, with a strong focus on practical issues. The study of membrane protein structures not only provides a basic understanding of life at the molecular level but also helps in the rational and targeted design of new drugs with reduced side effects. Today, about 60% of the commercially available drugs target membrane proteins and it is estimated that nearly 30% of proteins encoded in the human genome are membrane proteins. In recent years much effort has been put towards innovative developments to overcome the numerous obstacles associated with the structure determination of membrane proteins. This book reviews a variety of recent techniques that are essential to any modern researcher in the field of membrane protein structural biology. The topics that are discussed are not commonly found in textbooks. The scope of this book includes: Expression screening using fluorescent proteins The use of detergents in membrane protein research The use of NMR Synchrotron developments in membrane protein structural biology Visualisation and X-ray data collection of microcrystals X-ray diffraction data analysis from multiple crystals Serial millisecond crystallography Serial femtosecond crystallography Membrane protein structures in drug discovery The information provided in this book should be of interest to anyone working in the area of structural biology. Students will find carefully prepared overviews of basic ideas and advanced protein scientists will find the level of detail required to apply the material directly to their day to day work. Chapters 4, 5, 6, 8 and 9 of this book are published open access under a CC BY 4.0 license at link.springer.com.