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

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Zeitschriftentitel: Journal of Applied Crystallography
Personen und Körperschaften: Wan, Wei, Sun, Junliang, Su, Jie, Hovmöller, Sven, Zou, Xiaodong
In: Journal of Applied Crystallography, 46, 2013, 6, S. 1863-1873
Medientyp: E-Article
Sprache: Unbestimmt
veröffentlicht:
International Union of Crystallography (IUCr)
Schlagwörter:
author_facet Wan, Wei
Sun, Junliang
Su, Jie
Hovmöller, Sven
Zou, Xiaodong
Wan, Wei
Sun, Junliang
Su, Jie
Hovmöller, Sven
Zou, Xiaodong
author Wan, Wei
Sun, Junliang
Su, Jie
Hovmöller, Sven
Zou, Xiaodong
spellingShingle Wan, Wei
Sun, Junliang
Su, Jie
Hovmöller, Sven
Zou, Xiaodong
Journal of Applied Crystallography
Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
General Biochemistry, Genetics and Molecular Biology
author_sort wan, wei
spelling Wan, Wei Sun, Junliang Su, Jie Hovmöller, Sven Zou, Xiaodong 0021-8898 International Union of Crystallography (IUCr) General Biochemistry, Genetics and Molecular Biology http://dx.doi.org/10.1107/s0021889813027714 <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> Three-dimensional rotation electron diffraction: software<i>RED</i>for automated data collection and data processing Journal of Applied Crystallography
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title Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_unstemmed Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_full Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_fullStr Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_full_unstemmed Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_short Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_sort three-dimensional rotation electron diffraction: software<i>red</i>for automated data collection and data processing
topic General Biochemistry, Genetics and Molecular Biology
url http://dx.doi.org/10.1107/s0021889813027714
publishDate 2013
physical 1863-1873
description <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>
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author Wan, Wei, Sun, Junliang, Su, Jie, Hovmöller, Sven, Zou, Xiaodong
author_facet Wan, Wei, Sun, Junliang, Su, Jie, Hovmöller, Sven, Zou, Xiaodong, Wan, Wei, Sun, Junliang, Su, Jie, Hovmöller, Sven, Zou, Xiaodong
author_sort wan, wei
container_issue 6
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container_title Journal of Applied Crystallography
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description <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>
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spelling Wan, Wei Sun, Junliang Su, Jie Hovmöller, Sven Zou, Xiaodong 0021-8898 International Union of Crystallography (IUCr) General Biochemistry, Genetics and Molecular Biology http://dx.doi.org/10.1107/s0021889813027714 <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> Three-dimensional rotation electron diffraction: software<i>RED</i>for automated data collection and data processing Journal of Applied Crystallography
spellingShingle Wan, Wei, Sun, Junliang, Su, Jie, Hovmöller, Sven, Zou, Xiaodong, Journal of Applied Crystallography, Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing, General Biochemistry, Genetics and Molecular Biology
title Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_full Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_fullStr Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_full_unstemmed Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_short Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
title_sort three-dimensional rotation electron diffraction: software<i>red</i>for automated data collection and data processing
title_unstemmed Three-dimensional rotation electron diffraction: softwareREDfor automated data collection and data processing
topic General Biochemistry, Genetics and Molecular Biology
url http://dx.doi.org/10.1107/s0021889813027714