The invariom model and its application: Refinement of D,L-serine at different temperatures and resolution

B. Dittrich, C. B. Hübschle, Marc Messerschmidt, R. Kalinowski, D. Girnt, P. Luger

Research output: Contribution to journalArticle

105 Citations (Scopus)

Abstract

Three X-ray data sets of the same D,L-serine crystal were measured at temperatures of 298, 100 and 20 K. These data were then evaluated using invarioms and the Hansen & Coppens aspherical-atom model. Multipole populations for invarioms, which are pseudoatoms that remain approximately invariant in an intermolecular transfer, were theoretically predicted using different density functional theorem (DFT) basis sets. The invariom parameters were kept fixed and positional and thermal parameters were refined to compare the fitting against the multi-temperature data at different resolutions. The deconvolution of thermal motion and electron density with respect to data resolution was studied by application of the Hirshfeld test. Above a resolution of sin θ/λ ≈ 0.55 Å-1 or d ≈ 0.9 Å, this test was fulfilled. When the Hirshfeld test is fulfilled, a successful modeling of the aspherical electron density with invarioms is achieved, which was proven by Fourier methods. Molecular geometry improves, especially for H atoms, when using the invariom method compared to the independent-atom model, as a comparison with neutron data shows. Based on this example, the general applicability of the invariom concept to organic molecules is proven and the aspherical density modeling of a larger biomacromolecule is within reach.

Original languageEnglish (US)
Pages (from-to)314-320
Number of pages7
JournalActa Crystallographica Section A: Foundations of Crystallography
Volume61
Issue number3
DOIs
StatePublished - May 1 2005
Externally publishedYes

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Serine
Hot Temperature
Electrons
Atoms
Temperature
Carrier concentration
Neutrons
atoms
X-Rays
Deconvolution
multipoles
temperature
theorems
Population
neutrons
X rays
Crystals
Molecules
Geometry
geometry

ASJC Scopus subject areas

  • Structural Biology

Cite this

The invariom model and its application : Refinement of D,L-serine at different temperatures and resolution. / Dittrich, B.; Hübschle, C. B.; Messerschmidt, Marc; Kalinowski, R.; Girnt, D.; Luger, P.

In: Acta Crystallographica Section A: Foundations of Crystallography, Vol. 61, No. 3, 01.05.2005, p. 314-320.

Research output: Contribution to journalArticle

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