Small angle X-ray scattering as a complementary tool for high-throughput structural studies.
Small angle X-ray scattering as a complementary tool for high-throughput structural studies.
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DOI：
10.1002/bip.21630
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发表时间：
2011-08
期刊：
影响因子：
2.9
通讯作者：
Snell, Edward H.
中科院分区：
文献类型：
--
作者：
Grant, Thomas D.;Luft, Joseph R.;Wolfley, Jennifer R.;Tsuruta, Hiro;Martel, Anne;Montelione, Gaetano T.;Snell, Edward H.
结构结晶学和核磁共振波谱是在分子水平上了解生物世界的主要技术。结晶学受到形成衍射性良好的晶体的能力的限制，而核磁共振仅限于较小的蛋白质。虽然技术强大，但它们留下了许多可溶的、纯化的蛋白质样本，结构上没有特征。小角X射线散射(SAXS)是一种溶液技术，它提供关于样品大小和多重构象的数据，并可用于重建大分子的低分辨率分子包膜。在这项研究中，SAXS以高通量的方式用于28种蛋白质的子集，其中结构信息可以从结晶学和/或核磁共振技术中获得。这些结晶学和核磁共振结构被用于在统计水平上验证从SAXS数据重建的分子包膜的准确性，比较和突出SAXS提供的互补结构信息，并利用结晶学家和光谱学家从其结构中获得的生物信息。从SAXS数据计算的所有从头算分子包络都与已有的结构信息吻合很好。SAXS是一种强大的低分辨率技术，可以以高通量和互补性的方式提供额外的结构信息，以改进高分辨率结构的功能解释。
Structural crystallography and Nuclear Magnetic Resonance (NMR) spectroscopy are the predominant techniques for understanding the biological world on a molecular level. Crystallography is constrained by the ability to form a crystal that diffracts well and NMR is constrained to smaller proteins. While powerful techniques they leave many soluble, purified protein samples structurally uncharacterized. Small Angle X-ray Scattering (SAXS) is a solution technique that provides data on the size and multiple conformations of a sample, and can be used to reconstruct a low resolution molecular envelope of a macromolecule. In this study SAXS has been used in a high-throughput manner on a subset of 28 proteins where structural information is available from crystallographic and/or NMR techniques. These crystallographic and NMR structures were used to validate the accuracy of molecular envelopes reconstructed from SAXS data on a statistical level, to compare and highlight complementary structural information that SAXS provides, and to leverage biological information derived by crystallographers and spectroscopists from their structures. All of the ab initio molecular envelopes calculated from the SAXS data agree well with the available structural information. SAXS is a powerful albeit low-resolution technique that can provide additional structural information in a high-throughput and complementary manner to improve the functional interpretation of high-resolution structures.
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