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Structure solution by minimal-function phase refinement and Fourier filtering. II. Implementation and applications

C M Weeks1, G T DeTitta, H A Hauptman

  • 1Medical Foundation of Buffalo, Inc., NY 14203.

Acta Crystallographica. Section A, Foundations of Crystallography
|March 1, 1994
PubMed
Summary
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A new automated crystal structure solution method, "shake-and-bake," utilizes the R(psi) minimal function. This computer-intensive procedure shows promise for routine structure determination in the 200-400 atom range.

Area of Science:

  • Crystallography
  • Computational Chemistry
  • Structural Biology

Background:

  • Direct methods are crucial for solving crystal structures.
  • Automating crystal structure solution remains a challenge, especially for larger molecules.

Purpose of the Study:

  • To introduce a novel, computer-intensive direct-methods procedure for automated crystal structure solution.
  • To assess the efficacy of the "shake-and-bake" method for structures of varying sizes.

Main Methods:

  • Development of the "shake-and-bake" iterative procedure.
  • Alternating real-space filtering with phase refinement using R(psi) minimization.
  • Testing with experimental data from diverse known crystal structures.

Main Results:

Related Experiment Videos

  • The "shake-and-bake" procedure successfully solved crystal structures.
  • Demonstrated potential for fully automatic routine solutions for structures with 200-400 atoms.
  • Validated across a dozen known structures (25-317 atoms) and various space groups.

Conclusions:

  • The "shake-and-bake" method provides a robust approach for automated crystal structure determination.
  • This technique offers a promising solution for routine analysis of medium-to-large sized structures.
  • Further details on the procedure, parameters, and results are available.