Electron Diffraction (MicroED) Datasets for Ipragliflozin L-Proline (Glacios TEM with a CETA-D)

Electron diffraction datasets collected from ipragliflozin L-proline, a chiral pharmaceutical cocrystal.

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: Ipragliflozin (C₂₁H₂₁FO₅S, (2S,3R,4R,5S,6R)-2-{3-[(1-benzothiophen-2-yl)methyl]-4-fluorophenyl}-6-(hydroxymethyl)oxane-3,4,5-triol) and L-proline (C₅H₉NO_2, (2S)-pyrrolidine-2-carboxylic acid)

Structure: CCDC 2174023

* 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