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Likelihood-enhanced fast translation functions.

Airlie J McCoy1, Ralf W Grosse-Kunstleve, Laurent C Storoni

  • 1Department of Haematology, University of Cambridge, Cambridge Institute for Medical Research, Wellcome Trust/MRC Building, Hills Road, Cambridge CB2 2XY, England.

Acta Crystallographica. Section D, Biological Crystallography
|April 5, 2005
PubMed
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This study introduces likelihood-enhanced translation functions, improving molecular replacement searches. These new functions, derived from Taylor-series expansions, offer greater sensitivity for determining molecular translations compared to traditional methods.

Area of Science:

  • Crystallography
  • Structural Biology
  • Computational Chemistry

Background:

  • Fast rotation functions were previously enhanced using Taylor-series expansions of the maximum-likelihood function.
  • Traditional correlation-coefficient translation functions lack sensitivity in molecular replacement searches.

Purpose of the Study:

  • To develop and implement likelihood-enhanced translation functions for molecular replacement.
  • To improve the sensitivity and accuracy of determining molecular translations.

Main Methods:

  • Linear and quadratic Taylor-series expansions of the maximum-likelihood translation function.
  • Least-squares approximations of the translation function.
  • Fast Fourier Transform (FFT) calculations.
  • Implementation in the Phaser program using the Computational Crystallography Toolbox (cctbx).

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Main Results:

  • Likelihood-enhanced translation functions are more sensitive to correct translations than traditional methods.
  • These functions can be efficiently calculated using FFT.

Conclusions:

  • The developed likelihood-enhanced translation functions represent a significant improvement for molecular replacement.
  • Phaser now incorporates these advanced translation functions for more robust structure determination.