Methodology and applications of automatic electron-density map interpretation by six-dimensional rotational and translational search for molecular fragments

Frantisek Pavelcik, Jan Zelinka, Zbyszek Otwinowski

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

The electron density for a search fragment and for the crystal is expanded in the space of spherical harmonics Bessel functions. The fast rotation function is evaluated for each grid point to test if the fragment can be orientated there. For the best scoring points, the six-dimensional coordinates of the fragment are refined by the second-derivative block-diagonal procedure. The method is able to locate fragments precisely over a wide range of resolutions for structure types from small organic molecules to proteins.

Original languageEnglish (US)
Pages (from-to)275-283
Number of pages9
JournalActa Crystallographica Section D: Biological Crystallography
Volume58
Issue number2
DOIs
StatePublished - 2002

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Harmonic functions
Bessel functions
Carrier concentration
fragments
methodology
Electrons
Derivatives
Crystals
Molecules
Proteins
scoring
spherical harmonics
grids
proteins
crystals
molecules

ASJC Scopus subject areas

  • Clinical Biochemistry
  • Biochemistry, Genetics and Molecular Biology(all)
  • Biochemistry
  • Biophysics
  • Condensed Matter Physics
  • Structural Biology

Cite this

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