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首页> 外文期刊>Acta crystallographica. Section D, Structural biology. >Electron diffraction data processing with DIALS DIALS
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Electron diffraction data processing with DIALS DIALS

机译：电子衍射数据处理与刻度盘刻度盘

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摘要

Electron diffraction is a relatively novel alternative to X‐ray crystallography for the structure determination of macromolecules from three‐dimensional nanometre‐sized crystals. The continuous‐rotation method of data collection has been adapted for the electron microscope. However, there are important differences in geometry that must be considered for successful data integration. The wavelength of electrons in a TEM is typically around 40 times shorter than that of X‐rays, implying a nearly flat Ewald sphere, and consequently low diffraction angles and a high effective sample‐to‐detector distance. Nevertheless, the DIALS software package can, with specific adaptations, successfully process continuous‐rotation electron diffraction data. Pathologies encountered specifically in electron diffraction make data integration more challenging. Errors can arise from instrumentation, such as beam drift or distorted diffraction patterns from lens imperfections. The diffraction geometry brings additional challenges such as strong correlation between lattice parameters and detector distance. These issues are compounded if calibration is incomplete, leading to uncertainty in experimental geometry, such as the effective detector distance and the rotation rate or direction. Dynamic scattering, absorption, radiation damage and incomplete wedges of data are additional factors that complicate data processing. Here, recent features of DIALS as adapted to electron diffraction processing are shown, including diagnostics for problematic diffraction geometry refinement, refinement of a smoothly varying beam model and corrections for distorted diffraction images. These novel features, combined with the existing tools in DIALS , make data integration and refinement feasible for electron crystallography, even in difficult cases.
机译：电子衍射是一个相对新颖的替代X射线结晶学的结构的大分子地理地理三维纳米大小的晶体。连续旋转数据收集的方法电子显微镜被改编。然而,有重要的差异必须考虑几何成功数据集成。TEM通常短于40倍左右地理的X射线,这意味着近平埃瓦尔德球,因此低衍射角度和一个高效样品~探测器的距离。然而,表盘软件包,与特定的适应性,成功的过程连续旋转电子衍射数据。病态遇到尤其是电子衍射数据集成更多具有挑战性的。仪器,如光束漂移或扭曲从镜头缺陷衍射模式。衍射几何带来了额外的挑战如晶格之间高度相关参数和探测器的距离。是复合如果校准是不完整的,导致实验几何不确定性,比如有效距离和探测器旋转速度和方向。吸收、辐射损伤和不完整的楔形的数据是额外的因素复杂的数据处理。表盘是适应电子衍射处理显示,包括诊断有问题的衍射几何优化,精致的不同梁模型和顺利修正了扭曲的衍射图像。这些新颖的特点,结合现有的工具在刻度盘,使数据集成和细化可行的电子晶体学,即使在困难的情况下。

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