Solving structures from powder diffraction data
Solving structures from powder diffraction data

Solving structures from powder diffraction data

Properties of materials are directly related to their crystal structure. Traditionally crystal structures are solved using single crystal X-ray diffraction. However, many materials are only available as powders. The first structure solved from powder diffraction data was LiSbWO6 [Le Bail et al., 1988].
Since then, structure solution from powder data has developed into an established technique suitable for any crystalline material. The two key components for a successful structure solution from powder data are excellent data quality and proven optimised algorithms for data analysis. Our instrument portfolio supports a variety of measurement geometries from standard Bragg-Brentano (suitable for most inorganic materials), to the more advanced capillary geometry for compounds with low absorption. For each geometry the optical path is optimised to deliver the best data quality. The HighScore software suite offers a number of tools and algorithms guiding users through all the steps required for structure solution. Solving structures from powder data can be done using the multi-purpose floorstanding X-ray diffractometer, Empyrean, or our newest addition - the compact X-ray diffractometer, Aeris.
Leveraging on ITC
Much of the cost from drug discovery and development comes from failures, which account for 75 per cent of the total R&D costs. As part of the molecule discovery process and with ever-expanding compound libraries, it has become necessary to ensure sample integrity. ITC (Isothermal Titration Calorimetry) is the only technique that can simultaneously determine all binding parameters in a single experiment. It works by directly measuring the heat that is either released or absorbed during a biomolecular binding event. Requiring no modification of binding partners, either with fluorescent tags or through immobilisation, ITC measures the affinity of binding partners in their native state under physiological conditions.
Measuring heat transfer during binding enables accurate determination of binding constants (KD), reaction stoichiometry (n), enthalpy (?H) and entropy (?S). This provides a complete thermodynamic profile of the molecular interaction. ITC goes beyond binding affinities and can elucidate the mechanisms underlying molecular interactions. This deeper understanding of structure-function relationships enables more confident decision making in hit selection and lead optimisation.
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