Figure 18.4.1.1

Dauter, Z.; Murshudov, G. N.; Wilson, K. S.

doi:10.1107/97809553602060000696

International
Tables for
Crystallography
Volume F
Crystallography of biological macromolecules
Edited by M. G. Rossmann and E. Arnold

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International Tables for Crystallography (2006). Vol. F. ch. 18.4, p. 393 | 1 | 2 |

Figure 18.4.1.1

Z. Dauter,^a ^* G. N. Murshudov^b and K. S. Wilson^c

^a National Cancer Institute, Brookhaven National Laboratory, Building 725A-X9, Upton, NY 11973, USA,^bStructural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, England, and CLRC, Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, England, and ^cStructural Biology Laboratory, Department of Chemistry, University of York, York YO10 5DD, England
Correspondence e-mail: dauter@bnl.gov

Figure 18.4.1.1

The thermal-ellipsoid model used to represent anisotropic atomic displacement, with major axes indicated. The ellipsoid is drawn with a specified probability of finding an atom inside its contour. Six parameters are necessary to describe the ellipsoid: three represent the dimensions of the major axes and three the orientation of these axes. These six parameters are expressed in terms of a symmetric U tensor and contribute to atomic scattering through the term $[\exp[-2\pi ^{2}(U_{11}h^{2}a^{*2}]$ $[ +{} U_{22}k^{2}b^{*2} + U_{33}l^{2}c^{*2} + 2U_{12}hka^{*}b^{*} \cos \gamma^{*} + 2U_{13}hla^{*}c^{*} \cos \beta^{*} + 2U_{23}klb^{*}c^{*} \cos \alpha^{*})].]$