论x射线和核磁共振数据的互补性

IF 3.5 Q2 BIOCHEMISTRY & MOLECULAR BIOLOGY
Antonio Schirò , Azzurra Carlon , Giacomo Parigi , Garib Murshudov , Vito Calderone , Enrico Ravera , Claudio Luchinat
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引用次数: 7

摘要

x射线晶体学和核磁共振包含了生物大分子结构表征的互补信息。x射线衍射主要对分子的整体形状敏感,而核磁共振主要对原子细节敏感。因此,它们的组合可以为最终的结构提供更有力的理由。对于它们的组合,我们最近提出了REFMAC-NMR,它依赖于两种技术的原始数据进行联合细化。这种可能性提出了一个令人信服的问题,即互补性可以扩展到什么程度。在本文中,我们描述了一种综合的方法来细化四种不同晶体形式的蛋清溶菌酶的四种x射线结构的核磁共振数据,在原子分辨率下解决,我们证明了结果严重依赖于晶体形式本身,反映了核磁共振对精细细节的敏感性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

On the complementarity of X-ray and NMR data

On the complementarity of X-ray and NMR data

X-ray crystallography and NMR contain complementary information for the structural characterization of biological macromolecules. X-ray diffraction is primarily sensitive to the overall shape of the molecule, whereas NMR is mostly sensitive to the atomic detail. Their combination can therefore provide a stronger justification for the resulting structure. For their combination we have recently proposed REFMAC-NMR, which relies on primary data from both techniques for joint refinement. This possibility raises the compelling question of how far the complementarity can be extended. In this paper, we describe an integrative approach to the refinement with NMR data of four X-ray structures of hen-egg-white lysozyme, solved at atomic resolution in four different crystal forms, and we demonstrate that the outcome critically depends on the crystal form itself, reflecting the sensitivity of NMR to fine details.

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来源期刊
Journal of Structural Biology: X
Journal of Structural Biology: X Biochemistry, Genetics and Molecular Biology-Structural Biology
CiteScore
6.50
自引率
0.00%
发文量
20
审稿时长
62 days
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