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SnB version 2.3: triplet sieve phasing for centrosymmetric structures.

Hongliang Xu1, Alexander B Smith, Nikolaos V Sahinidis

  • 1Hauptman-Woodward Medical Research Institute and Department of Structural Biology, State University of New York at Buffalo, 700 Ellicott Street, Buffalo, NY 14203, USA.

Journal of Applied Crystallography
|May 24, 2008
PubMed
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A new version of the SnB direct-methods program now includes the triplet sieve method for phasing centrosymmetric structures. This enhancement can significantly reduce the time needed to solve such structures.

Area of Science:

  • Crystallography
  • Computational Chemistry

Background:

  • Direct methods are crucial for solving crystal structures.
  • Phasing centrosymmetric structures can be computationally intensive.

Purpose of the Study:

  • To introduce a new version of the SnB direct-methods program.
  • To integrate the triplet sieve method for phasing centrosymmetric structures.

Main Methods:

  • Development of a new version of the SnB program.
  • Incorporation of the triplet sieve phasing procedure.
  • User-transparent implementation of the triplet sieve.

Main Results:

  • The new SnB version successfully integrates the triplet sieve method.
  • The triplet sieve procedure is implemented in a user-transparent manner.

Related Experiment Videos

  • Potential for significant reduction in structure solution time for centrosymmetric crystals.
  • Conclusions:

    • The updated SnB program offers an efficient approach for phasing centrosymmetric structures.
    • The triplet sieve method is a valuable addition to direct-methods software.
    • Further application of this method is expected to accelerate crystallographic structure determination.