Ibuprofen - Sample 3 NanED Round Robin, Data: ESR10

Ibuprofen

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.

Continuous Rotation:

General information:

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

Instrumental:

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 <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

Sample description:

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.

Experimental:

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

Software:

Software used for the data collection

Instamatic

Software used for processing

XDS

Authorship and bibliography

Author(s) of the data

Lei Wang (ESR 10)

Related data

Publication(s)

Files and data formats

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

Notes:

*Project Label "RR-3" stands for Round Robin 3

*RR-3 contains 10 individual datasets.