分子间相关性对于解释蛋白质晶体的漫散射是必要的
Intermolecular correlations are necessary to explain diffuse scattering from protein crystals
摘要：
构象变化驱动蛋白质功能，包括催化、变构和信号传导。来自蛋白质晶体的X射线漫散射经常被引用作为这些相关运动的探针，具有推进我们对生物动力学的理解的重大潜力。然而，最近的工作挑战了这一流行的观点，而不是漫散射主要源于刚体运动，因此可以应用于改善结构的确定。为了研究引起漫散射的紊乱的性质，以及该信号的潜在应用，评估了多种紊乱模型再现从三种蛋白质晶体重建的漫散射信号的能力。这种比较表明，分子内构象动力学的多个模型，包括从布拉格数据推断的系综模型，不能解释的信号。刚体或短程液体运动的模型，其中动力学仅限于生物单元，表现出与扩散图的适度一致，但无法再现指示长程相关性的实验特征。扩展类液体运动的模型，包括晶体中相邻蛋白质的无序显着提高了与所有三个系统的一致性，并强调了分子间相关性对观察到的信号的贡献。这些研究结果预计需要考虑分子间的障碍，以推进漫散射的解释，以提取生物运动或辅助结构推断。
英文摘要：
Conformational changes drive protein function, including catalysis, allostery, and signaling. X-ray diffuse scattering from protein crystals has frequently been cited as a probe of these correlated motions, with significant potential to advance our understanding of biological dynamics. However, recent work challenged this prevailing view, suggesting instead that diffuse scattering primarily originates from rigid body motions and could therefore be applied to improve structure determination. To investigate the nature of the disorder giving rise to diffuse scattering, and thus the potential applications of this signal, a diverse repertoire of disorder models was assessed for its ability to reproduce the diffuse signal reconstructed from three protein crystals. This comparison revealed that multiple models of intramolecular conformational dynamics, including ensemble models inferred from the Bragg data, could not explain the signal. Models of rigid body or short-range liquid-like motions, in which dynamics are confined to the biological unit, showed modest agreement with the diffuse maps, but were unable to reproduce experimental features indicative of long-range correlations. Extending a model of liquid-like motions to include disorder across neighboring proteins in the crystal significantly improved agreement with all three systems and highlighted the contribution of intermolecular correlations to the observed signal. These findings anticipate a need to account for intermolecular disorder in order to advance the interpretation of diffuse scattering to either extract biological motions or aid structural inference.
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