Cornell High Energy Synchrotron Source, Cornell University, Ithaca, NY, United States.
Department of Chemistry and Chemical Biology, Cornell University, Ithaca, NY, United States.
Methods Enzymol. 2023;688:43-86. doi: 10.1016/bs.mie.2023.06.010. Epub 2023 Aug 25.
Diffuse scattering is a powerful technique to study disorder and dynamics of macromolecules at atomic resolution. Although diffuse scattering is always present in diffraction images from macromolecular crystals, the signal is weak compared with Bragg peaks and background, making it a challenge to visualize and measure accurately. Recently, this challenge has been addressed using the reciprocal space mapping technique, which leverages ideal properties of modern X-ray detectors to reconstruct the complete three-dimensional volume of continuous diffraction from diffraction images of a crystal (or crystals) in many different orientations. This chapter will review recent progress in reciprocal space mapping with a particular focus on the strategy implemented in the mdx-lib and mdx2 software packages. The chapter concludes with an introductory data processing tutorial using Python packages DIALS, NeXpy, and mdx2.
漫散射是一种强大的技术，可以在原子分辨率下研究大分子的无序和动力学。虽然漫散射总是存在于大分子晶体的衍射图像中，但与布拉格峰和背景相比，信号很弱，因此很难准确地可视化和测量。最近，利用现代 X 射线探测器的理想特性，通过互易空间映射技术解决了这一挑战，该技术可以从晶体（或多个晶体）的多个不同取向的衍射图像中重建连续衍射的完整三维体积。本章将重点介绍 mdx-lib 和 mdx2 软件包中实现的策略，回顾互易空间映射的最新进展。本章最后将使用 Python 包 DIALS、NeXpy 和 mdx2 介绍一个入门数据处理教程。
