3D Electron Diffraction data of GSF IC-II

3D electron diffraction (3D ED) data of griseofulvin (GSF) inclusion complex with polyethylene glycol (PEG) form II (GSF IC-II) collected automatically using software EPU-D at 100 K on a ThermoFisher Titan Krios (300 kV) equipped with a CETA-D detector. A total of 231 datasets were collected from a sample containing multiple phases of GSF in 2 days. Crystal identification and selection were performed by an operator while 3D ED data collection was carried out fully automatically. Data was processed automatically by software package edtools (https://doi.org/10.5281/zenodo.6953489) using XDS (https://doi.org/10.1107/S0907444909047337). A hierarchical clustering analysis (HCA) algorithm implemented in edtools was used to cluster the datasets belonging to the same phase through the Euclidean distance between the unit cell parameters. Out of the 231 datasets collected, 12 datasets were idneitified as the novel GSF IC-II phase.本数据集为灰黄霉素（griseofulvin, GSF）与聚乙二醇（polyethylene glycol, PEG）II型包合物（GSF IC-II）的3D电子衍射（3D electron diffraction, 3D ED）数据，于100 K条件下，在搭载CETA-D探测器的ThermoFisher Titan Krios（300 kV）设备上，通过软件EPU-D自动采集获得。 本次实验在2天内从含有多相灰黄霉素的样品中共采集得到231套数据集。晶体的鉴定与挑选由人工操作员完成，而3D ED数据采集流程则实现全自动化。数据处理由软件包edtools（https://doi.org/10.5281/zenodo.6953489）结合XDS（https://doi.org/10.1107/S0907444909047337）自动完成。edtools内置的层级聚类分析（hierarchical clustering analysis, HCA）算法，通过晶胞参数间的欧氏距离对归属同一物相的数据集进行聚类。在本次采集的231套数据中，共计12套被鉴定为新型GSF IC-II物相。