Electron Diffraction (MicroED) Datasets for Finafloxacin (+)-Menthyl Carbamate (Glacios TEM with a CETA-D)

Electron diffraction datasets collected from finafloxacin (+)-menthyl carbamate Microscope: Thermo Fisher Scientific Glacios Transmission Electron Microscope (SDC1G at NanoImaging Services) Camera: Ceta-D camera (bin 2x2, rolling shutter, noise reduction mode) Collection Software: Leginon (Cheng, et. al. 2021)* Collection Parameters: 200keV, -193C, 20um C2, gun lens 7.1, spot size 10, parallel beam, calibrated camera length 1065.7mm (1100 in UI), oscillation per frame 0.89deg, 222ms exposure time, tilt speed 4 deg/s, rotation -60 to +60 (first ~8 degrees not recorded) Grid: Ted Pella 01840 Sample: finafloxacin (+)-menthyl carbamate (C₃₁H₃₇FN₄O₆, 7-[(4aS,7aS)-4-({[(1S,2R,5S)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}carbonyl)-octahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydroquinoline-3-carboxylic acid), 580.66 g/mol Structure: CCDC 2168647 * Data have been converted to SMV format with the addition of an offset value to remove negative pixel values. This offset value can be found in the image headers, along with a suggested pedestal value. A data processing tutorial is available for processing data collected with this setup using DIALS: https://dials.github.io/documentation/tutorials/3DED/Biotin.html Funding: NIH/NIGMS grant number 1R44GM140666本数据集为非那沙星(+)-孟基氨基甲酸酯的电子衍射数据。采集所用显微镜为赛默飞世尔科技（Thermo Fisher Scientific）Glacios型透射电子显微镜，由NanoImaging Services的SDC1G设备完成采集；相机采用Ceta-D相机，采集模式为2×2像素合并、卷帘快门、降噪模式；数据采集软件为Leginon（Cheng等，2021）*。 数据采集参数：加速电压200keV，样品台温度-193℃，C2孔径20μm，枪透镜参数7.1，光斑尺寸10，平行入射光束，校准后相机长度为1065.7mm（软件界面显示为1100），每帧摆角0.89°，曝光时长222ms，样品倾斜速度4°/s，旋转范围为-60°至+60°（前约8°的数据未被记录）。 载网为Ted Pella 01840型载网；样品为非那沙星(+)-孟基氨基甲酸酯，分子式为C₃₁H₃₇FN₄O₆，分子量580.66 g/mol，化学结构为7-[(4aS,7aS)-4-({[(1S,2R,5S)-5-甲基-2-异丙基环己基]氧基}羰基)-八氢吡咯并[3,4-b][1,4]恶嗪-6-基]-8-氰基-1-环丙基-6-氟-4-氧代-1,4-二氢喹啉-3-羧酸。 晶体结构编号为CCDC 2168647。 * 本数据集已转换为SMV格式，并添加了偏移值以消除负像素值，该偏移值可在图像头文件中查询，同时附带建议的基座值。使用该采集配置结合DIALS进行数据处理的教程可通过以下链接获取：https://dials.github.io/documentation/tutorials/3DED/Biotin.html 资助信息：本研究由美国国立卫生研究院/国立普通医学科学研究所（NIH/NIGMS）资助，项目编号为1R44GM140666