DYNAMICAL REFINEMENT WITH MULTIPOLAR ELECTRON SCATTERING FACTORS

The following submission contains the data collection of datasets for the sample 1-methyluracil. Data were used in publication entitled Dynamical refinement with multipolar electron scattering factors. Many crystals were measured but only the two had sufficient quality to be included in the study. Data were collected using the precession assisted 3D electron diffraction technique.  All the data sets were processed with PETS2 software. Information below summarizes the data collection parameters for the data sets.

General information:

Publication title:

Dynamical refinement with multipolar electron scattering factors

Authors:

Barbara Olech, Petr Brázda, Lukas Palatinus, and Paulina Maria Dominiak

Reference to the research article:

Olech B, Brázda P, Palatinus L, Dominiak PM Dynamical refinement with multipolar electron scattering factorsIUCrJ, 2024, 11, 309-324 [DOI: 10.1107/S2052252524001763]Experimental:

Reference to the research grant:

This research was funded through the OPUS LAP program by the National Science Centre, Poland (grant No. 2020/39/I/ST4/02904 awarded to PMD) and by the Czech Science Foundation (grant No 21-44862L awarded to LP).

Instrument

Transmission electron microscope FEI Tecnai G2 20

Radiation source

LaB6

Accelerating voltage

200 kV

Wavelength

0.0251 Å

Probe Type

Microdiffraction

Beam Convergence

Parallel beam, convergence <0.1mrad

Precession angle

0.7°

Tilt step

1.0°

Detector

SIS Veleta 14bit CCD camera (side-mounted)

Number of pixels in the image

2048 x 2048

Effective camera length

1200 mm

Beam Diameter (crystal 1)

1230 nm

Beam Diameter (crystal 2)

1650 nm

Calibration constant

0.001842 Å-1/pixel

Compound name

1-methyluracil

Chemical composition

C5 H6 N2 O2

Sample source

Sigma Aldrich, recrystallized from water  

Sample preparation

Powder crushed in agate mortar and deposited on Cu grid with holey C film

Data Type

Electron diffraction data - 3D ED

Data collection method

Precession assisted tilt step tomography

Precession angle

0.7°

Temperature (K) used during data collection

100 K

Number of crystals contributing to the data set

2

Number of experimental frames: Crystal 1

94

tilt range, tilt step: Crystal 1

+45° to -48°, 1.00°

Exposure time per frame: Crystal 1

4000 ms

Electron dose per frame: Crystal 1

0.28 e.Å^-2

Number of experimental frames: Crystal 2

60

tilt range, tilt step: Crystal 2

-5° to +54°, 1.00°

Exposure time per frame: Crystal 2

2000 ms

Electron dose per frame: Crystal 1

0.05 e.Å^-2

Software:

Software used for the data collection

RATS software

Software used for processing

PETS2

Files and data formats

tiff_16bit

Notes:

The software, RATS used for data collection is an in-house software developed in FZU, Prague.