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Related Experiment Videos

Direct phase determination for quasi-kinematical electron diffraction intensity data from organic microcrystals.

D L Dorset, H A Hauptman

    Ultramicroscopy
    |June 1, 1976
    PubMed
    Summary

    Direct phasing techniques accurately determined crystal structures of paraffin and cephalin using electron diffraction data. This method successfully revealed methylene subcell packings, confirming previous findings.

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    Ab initio structure determination and refinement of a scorpion protein toxin.

    Acta crystallographica. Section D, Biological crystallography·2004

    Area of Science:

    • Crystallography
    • Materials Science
    • Electron Diffraction

    Background:

    • Accurate crystal structure determination is crucial for understanding material properties.
    • Direct phasing methods offer an alternative to traditional techniques like Patterson map analysis.
    • Space group P1 presents unique challenges for phase determination.

    Purpose of the Study:

    • To apply direct phasing techniques using cosine estimates to hk0 electron diffraction data.
    • To determine the crystal structures of an orthorhombic paraffin and a cephalin.
    • To validate the accuracy of ab initio kinematical phases for structure determination.

    Main Methods:

    • Utilized direct phasing techniques with cosine estimates for three-phase and four-phase invariants.

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  • Applied these methods to zonal hk0 electron diffraction intensity data.
  • Analyzed data from an orthorhombic paraffin and a cephalin sample.

    • Main Results:

    • Successfully derived the correct crystal structures of methylene subcell packings for both compounds.
    • Demonstrated the efficacy of ab initio kinematical phases in structure determination.
    • Results were in agreement with previously established structures from Patterson maps.

    Conclusions:

    • Direct phasing techniques provide a reliable ab initio approach for crystal structure determination.
    • Electron diffraction intensity data, when analyzed with these methods, yields accurate structural information.
    • The study validates the utility of cosine-based phase invariants in crystallography.