Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing

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In: Journal of Applied Crystallography, 46(2013), 6, S. 1863 - 1873
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veröffentlicht: International Union of Crystallography (IUCr)
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ISSN: 0021-8898
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finc.format ElectronicArticle
finc.mega_collection International Union of Crystallography (IUCr) (CrossRef)
finc.id ai-49-aHR0cDovL2R4LmRvaS5vcmcvMTAuMTEwNy9zMDAyMTg4OTgxMzAyNzcxNA
finc.source_id 49
ris.type EJOUR
rft.atitle Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
rft.epage 1873
rft.genre article
rft.issn 0021-8898
rft.issue 6
rft.jtitle Journal of Applied Crystallography
rft.tpages 11
rft.pages 1863-1873
rft.pub International Union of Crystallography (IUCr)
rft.date 2013-12-01
x.date 2013-12-01T00:00:00Z
rft.spage 1863
rft.volume 46
abstract <jats:p>Implementation of a computer program package for automated collection and processing of rotation electron diffraction (RED) data is described. The software package contains two computer programs:<jats:italic>RED</jats:italic>data collection and<jats:italic>RED</jats:italic>data processing. The<jats:italic>RED</jats:italic>data collection program controls the transmission electron microscope and the camera. Electron beam tilts at a fine step (0.05–0.20°) are combined with goniometer tilts at a coarse step (2.0–3.0°) around a common tilt axis, which allows a fine relative tilt to be achieved between the electron beam and the crystal in a large tilt range. An electron diffraction (ED) frame is collected at each combination of beam tilt and goniometer tilt. The<jats:italic>RED</jats:italic>data processing program processes three-dimensional ED data generated by the<jats:italic>RED</jats:italic>data collection program or by other approaches. It includes shift correction of the ED frames, peak hunting for diffraction spots in individual ED frames and identification of these diffraction spots as reflections in three dimensions. Unit-cell parameters are determined from the positions of reflections in three-dimensional reciprocal space. All reflections are indexed, and finally a list with<jats:italic>hkl</jats:italic>indices and intensities is output. The data processing program also includes a visualizer to view and analyse three-dimensional reciprocal lattices reconstructed from the ED frames. Details of the implementation are described. Data collection and data processing with the software<jats:italic>RED</jats:italic>are demonstrated using a calcined zeolite sample, silicalite-1. The structure of the calcined silicalite-1, with 72 unique atoms, could be solved from the RED data by routine direct methods.</jats:p>
authors Wan Wei
Sun Junliang
Su Jie
Hovmöller Sven
Zou Xiaodong
doi 10.1107/s0021889813027714
languages und
url http://dx.doi.org/10.1107/s0021889813027714
version 0.9
x.subjects Biochemistry, Genetics and Molecular Biology(all)
x.type journal-article