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.