Waterman David Geoffrey, Frisina Noemi, Owen C David, Winter Graeme, Nunes Pedro
STFC, Rutherford Appleton Laboratory, Didcot OX11 0FA, UK; Research Complex at Harwell, Rutherford Appleton Laboratory, Didcot OX11 0FA, UK.
Diamond Light Source Ltd, Harwell Science and Innovation Campus, Didcot OX11 0DE, UK.
Structure. 2023 Dec 7;31(12):1510-1517.e1. doi: 10.1016/j.str.2023.07.004. Epub 2023 Aug 2.
Electron diffraction from three dimensional crystals, as a technique for solving molecular structures, is rapidly increasing in popularity. The development of methodology and software has borrowed, to great effect, from macromolecular X-ray crystallography. However, standardization lags behind the development of the technique, and practitioners are forced to work with inadequate data formats that are unable to capture a full description of their experiments. This creates obstacles that are increasingly difficult to overcome as experiments become ever faster and the need for data autoprocessing becomes more pressing. We present a data format standard based on best practice from macromolecular crystallography and demonstrate how the adoption of this standard enabled autoprocessing of datasets collected with a high-throughput detector system.
作为一种解析分子结构的技术，三维晶体电子衍射正迅速受到越来越多的关注。其方法和软件的开发在很大程度上借鉴了大分子X射线晶体学，取得了显著成效。然而，标准化工作却滞后于该技术的发展，从业者不得不使用无法完整描述其实验的不充分数据格式。随着实验速度越来越快，数据自动处理的需求愈发迫切，这带来了越来越难以克服的障碍。我们基于大分子晶体学的最佳实践提出了一种数据格式标准，并展示了采用该标准如何实现对通过高通量探测器系统收集的数据集进行自动处理。
