Ibuprofen - Sample 3 NanED Round Robin, Data: ESR10

<strong><em>Ibuprofen</em></strong> The following submission contains the data collection of datasets for the sample ibuprofen under the NanEd round-robin project. 10 crystals were identified, and datasets were collected using the continuous rotation data acquisition technique at liquid nitrogen temperature. All the datasets were processed with XDS software. The table below summarizes the data collection parameters for the datasets. The following data is also in the data folder as a Word file. <strong>Continuous Rotation:</strong> <strong>General information:</strong> Project NanED (www.naned.eu) ESR Project ESR10 - Round Robin Project Label RR-3 Sample Label RR-3_SU Data set Label RR3-1 to 10 <strong>Instrumental:</strong> Instrument Transmission electron microscope JEOL 2100 LaB6, Gatan 914 cryo-holder Radiation source LaB6 Accelerating voltage 200 kV Wavelength 0.0251 Å Probe Type Parallel beam Beam Diameter 6 μm Beam Convergence Parallel beam, convergence &lt;0.1mrad Detector Hybrid pixel detector ASI Timepix (bottom mounted) Number of pixels in the image 512 x 512 Pixel size 55 µm x 55 µm Effective camera length 250 mm, 300 mm Calibration constant 0.004990 Å^-1/pixel, 0.004120 Å^-1/pixel <strong>Sample description:</strong> Name Ibuprofen Chemical composition C₁₃H₁₈O₂ Sample source Thermo Scientific (catalog. No: 333200050, lot: A0424385) Sample preparation Powder crushed in an agate mortar and deposited on a Cu Quantifoil grid, 300 mesh, R3.5/1. <strong>Experimental:</strong> Data Type Electron diffraction data - 3D ED Data collection method Continuous Rotation Temperature (K) used during data collection 95.15 K Number of crystals contributing to the data set 10 Number of experimental frames See cRED_log.txt in each dataset tilt range, tilt step, tilt per frame See cRED_log.txt in each dataset Exposure time per frame See cRED_log.txt in each dataset <strong>Software:</strong> Software used for the data collection Instamatic Software used for processing XDS <strong>Authorship and bibliography</strong> Author(s) of the data Lei Wang (ESR 10) Related data Publication(s) <strong>Files and data formats</strong> Image folder REDp: Folder containing images of the diffraction pattern from each frame XDS: Folder containing images of the diffraction pattern from each frame Image format mrc and img Additional folders/files Crystal image : images of the crystal cRED_log: log file of data collection 1.ed3d: input file for REDp XDS.INP: input file for the program XDS <strong>Notes:</strong> *Project Label "RR-3" stands for Round Robin 3 *RR-3 contains 10 individual datasets.