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首页> 外文期刊>Acta crystallographica.Section D. Biological crystallography >Uniqueness of models from small-angle scattering data: the impact of a hydration shell and complementary NMR restraints
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Uniqueness of models from small-angle scattering data: the impact of a hydration shell and complementary NMR restraints

机译:独特的小角散射模型数据:水化壳的影响互补的NMR限制

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摘要

Small-angle scattering (SAS) has witnessed a breathtaking renaissance and expansion over the past 15 years regarding the determination of biomacromolecular structures in solution. While important issues such as sample quality, good experimental practice and guidelines for data analysis, interpretation, presentation, publication and deposition are increasingly being recognized, crucial topics such as the uniqueness, precision and accuracy of the structural models obtained by SAS are still only poorly understood and addressed. The present article provides an overview of recent developments in these fields with a focus on the influence of complementary NMR restraints and of a hydration shell on the uniqueness of biomacromolecular models. As a first topic, the impact of incorporating NMR orientational restraints in addition to SAS distance restraints is discussed using a quantitative visual representation that illustrates how the possible conformational space of a two-body system is reduced as a function of the available data. As a second topic, the impact of a hydration shell on modelling parameters of a two-body system is illustrated, in particular on its inter-body distance. Finally, practical recommendations are provided to take both effects into account and promising future perspectives of SAS approaches are discussed.
机译:小角散射(SAS)见证了惊人的复兴和扩张过去15年的决心biomacromolecular结构解决方案。重要问题如样品质量,很好实验实践和指导数据分析、解释,表示,出版和沉积是越来越多公认的,至关重要的主题等的独特性,精密度和准确度通过SAS仍然只是结构模型缺乏了解和解决。文章概述了最近集中在这些领域的发展互补的核磁共振的限制和影响水化壳上的独特性biomacromolecular模型。将核磁共振定向排列的影响限制除了SAS距离限制讨论了使用定量可视化表示,说明了可能的构象空间的双体系统减少可用数据的函数。第二个话题,水化壳的影响双体系统的模型参数说明,特别是inter-body距离。考虑到这两个效果和提供有前途的未来情景应用程序方法的观点进行了讨论。

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