Ren Zhong, Chan Peter W Y, Moffat Keith, Pai Emil F, Royer William E, Šrajer Vukica, Yang Xiaojing
Center for Advanced Radiation Sources, The University of Chicago, 9700 South Cass Avenue, Building 434B, Argonne, IL 60439, USA.
Acta Crystallogr D Biol Crystallogr. 2013 Jun;69(Pt 6):946-59. doi: 10.1107/S0907444913003454. Epub 2013 May 2.
Dynamic behavior of proteins is critical to their function. X-ray crystallography, a powerful yet mostly static technique, faces inherent challenges in acquiring dynamic information despite decades of effort. Dynamic structural changes' are often indirectly inferred from structural differences' by comparing related static structures. In contrast, the direct observation of dynamic structural changes requires the initiation of a biochemical reaction or process in a crystal. Both the direct and the indirect approaches share a common challenge in analysis: how to interpret the structural heterogeneity intrinsic to all dynamic processes. This paper presents a real-space approach to this challenge, in which a suite of analytical methods and tools to identify and refine the mixed structural species present in multiple crystallographic data sets have been developed. These methods have been applied to representative scenarios in dynamic crystallography, and reveal structural information that is otherwise difficult to interpret or inaccessible using conventional methods.
蛋白质的动态行为对其功能至关重要。X射线晶体学是一种强大但大多为静态的技术，尽管经过数十年努力，在获取动态信息方面仍面临固有挑战。动态“结构变化”通常是通过比较相关静态结构，从“结构差异”中间接推断出来的。相比之下，直接观察动态结构变化需要在晶体中引发生化反应或过程。直接和间接方法在分析中都面临一个共同挑战：如何解释所有动态过程中固有的结构异质性。本文提出了一种针对这一挑战的实空间方法，其中已开发出一套用于识别和优化多个晶体学数据集中存在的混合结构种类的分析方法和工具。这些方法已应用于动态晶体学的代表性场景，并揭示了使用传统方法难以解释或无法获得的结构信息。
