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Crystal Structure of the N-terminal Domain of Ryanodine Receptor from Plutella xylostella
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NIST/Sandia/ICDD Electron Diffraction Database: A Database for Phase Identification by Electron Diffraction.

M J Carr1, W F Chambers1, D Melgaard2

  • 1Sandia National Laboratories Albuquerque, NM 87185.

Journal of Research of the National Institute of Standards and Technology
|January 6, 2017
PubMed
Summary
This summary is machine-generated.

A new crystallographic database was developed for electron diffraction search/match applications. This database, derived from X-ray diffraction data, includes calculated diffraction patterns and enables rapid searching via chemistry and reciprocal d-spacing.

Keywords:
electron diffractionidentificationnumeric databasephase characterization

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Area of Science:

  • Crystallography
  • Materials Science
  • Database Development

Background:

  • Electron diffraction requires specialized search/match capabilities.
  • Existing X-ray diffraction databases lack comprehensive data for electron diffraction.
  • Previous database versions highlighted areas for improvement.

Purpose of the Study:

  • To develop a novel crystallographic database tailored for electron diffraction search/match.
  • To integrate and enhance data from established X-ray diffraction sources.
  • To implement an efficient search mechanism for rapid data retrieval.

Main Methods:

  • Database construction by merging and refining data from JCPDS Powder Diffraction File and NBS CRYSTAL DATA.
  • Calculation of diffraction patterns based on unit cell and space group information for entries lacking experimental data.
  • Development of a chemistry and reciprocal d-spacing (r-spacing) bit map search algorithm.

Main Results:

  • A database comprising 71,142 entries, with detailed crystallographic information for 59,612 entries.
  • Inclusion of calculated diffraction patterns, prioritizing them over experimental X-ray data when available.
  • Implementation of a search system capable of processing ~71,000 compounds in 10-20 seconds.

Conclusions:

  • The new database effectively supports electron diffraction search/match applications.
  • The integrated and calculated data provide a valuable resource for crystallographic analysis.
  • The developed search software offers efficient and rapid retrieval of relevant crystallographic information.