Ibuprofen - Sample 3 NanED Round Robin, Data: ESR10

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