Charge-density study on cyclosporine A

S. K.J. Johnas, B. Dittrich, A. Meents, Marc Messerschmidt, E. F. Weckert

Research output: Contribution to journalArticle

17 Citations (Scopus)

Abstract

Two single-crystal X-ray diffraction data sets of cyclosporine A were measured to high resolution using synchrotron radiation at temperatures of 5 and 90 K. They allowed an accurate determination of its molecular and electronic structure. Three electron-density models based on pseudoatom scattering factors were compared in terms of derived bond topological properties and in terms of electron-density differences on a grid. In one model multipole parameters were freely refined, whereas in the other two models the density was built up from fixed database parameters from the invariom database and University at Buffalo Databank. The data quality not only allowed benchmarking of the quality of both databases with the refined density, but also judgement of the feasibility of a multipole refinement of a larger oligo-peptide structure such as cyclosporine A. Both databases performed equally well and reproduced the experimentally determined charge density satisfactorily.

Original languageEnglish (US)
Pages (from-to)284-293
Number of pages10
JournalActa Crystallographica Section D: Biological Crystallography
Volume65
Issue number3
DOIs
StatePublished - Mar 5 2009
Externally publishedYes

Fingerprint

Cyclosporine
Databases
Electrons
Benchmarking
Synchrotrons
Buffaloes
Molecular Structure
X-Ray Diffraction
Radiation
Peptides
Temperature

Keywords

  • Charge-density studies
  • Cyclosporine A

ASJC Scopus subject areas

  • Structural Biology
  • Medicine(all)

Cite this

Charge-density study on cyclosporine A. / Johnas, S. K.J.; Dittrich, B.; Meents, A.; Messerschmidt, Marc; Weckert, E. F.

In: Acta Crystallographica Section D: Biological Crystallography, Vol. 65, No. 3, 05.03.2009, p. 284-293.

Research output: Contribution to journalArticle

Johnas, S. K.J. ; Dittrich, B. ; Meents, A. ; Messerschmidt, Marc ; Weckert, E. F. / Charge-density study on cyclosporine A. In: Acta Crystallographica Section D: Biological Crystallography. 2009 ; Vol. 65, No. 3. pp. 284-293.
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