The purpose of this article is to teach non-initiated persons, primarily structural biologists, how to interpret the information contained in the fundamental Volume A of International Tables for Crystallography (ITA).
Crystallography
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A review. A discussion. The 1-word answer to the title question is still No, although at certain levels of discussion a Maybe, or even a conditional Yes, may be entertained as possible responses. on SciFinder (R)
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In the title mol-ecule, C(11)H(16)NO(6)P, the nitro group is twisted out of the mean plane of the benzene ring at 29.91(3). The two ethyl groups are disordered between two orientations in the ratios 0.784(7)/0.216(7) and 0.733(6)/0.267(6).…
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Maximum-likelihood methods have now been applied to most areas of macromolecular crystallography, including data reduction, molecular replacement, experimental phasing and refinement. However, students of macromolecular crystallography are…
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Four examples of the refinement of twinned structures are discussed. These structures illustrate three different types of twins: twinning by merohedry, pseudo-merohedry and non-merohedral twins. How the twinning was detected, how the structures were…
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We report the parameters for a new generic force field, DREIDING, that we find useful for predicting structures and dynamics of organic, biological, and main-group inorganic molecules. The philosophy in DREIDING is to use general force constants and…
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Images: Figure I:
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The program Mercury, developed by the Cambridge Crystallographic Data Centre, is designed primarily as a crystal structure visualization tool. A new module of functionality has been produced, called the Materials Module, which allows highly…
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The similarities and differences between the behavior of carbon-bound and terminal metal-bound halogens and halide ions as potential hydrogen bond acceptors has been extensively investigated through examination of many thousands of interactions…
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An extensive study and anal. of the concepts, classification, presentation, and nomenclature of chirality and lack of chirality in crystal structures and their constituents is presented. Oriented crystal structures are classified. The chirality…
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The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to…
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Cryocrystallography is routinely used in macromolecular crystallography laboratories. The main advantage of X-ray diffraction data collection near 100K is that crystals display much less radiation damage than seen at room temperature. Techniques and…
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A crystal of an organic compound is the ultimate supermolecule, and its assembly, governed by chemical and geometrical factors, from individual molecules is the perfect example of solid-state molecular recognition. Implicit in the supramolecular…
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Tibor Koritsanszky received his degrees from Eötvös Loránd University, Budapest (M.Sc. in Chemistry), and from the Free University of Berlin (Doc. Rer. Nat.). He worked as a Research Scientist for the Central Research Institute
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The Cambridge Structural Database (CSD) now contains data for more than a quarter of a million small-molecule crystal structures. The information content of the CSD, together with methods for data acquisition, processing and validation, are…
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Most modern small-molecule refinement programs are based on similar algorithms. Details of these methods are scattered through the literature, sometimes in books that are no longer in print and usually in mathematical detail that makes them…
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Fundamental notions concerning absolute structure and absolute configuration, and their determination from single-crystal diffraction measurements, are presented and reviewed. A glossary of terms with definitions useful in this field is provided.…
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Experiments are described in which a direct comparison was made between a conventional 2 kW water-cooled sealed-tube X-ray source and a 30 W air-cooled microfocus source with focusing multilayer optics, using the same goniometer, detector, radiation…
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A description is given of a maximum-likelihood approach to absolute structure determinations of biologically active molecules.
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