dxtbx: the diffraction experiment toolbox

Parkhurst, J.M.; Brewster, A.S.; Fuentes-Montero, L.; Waterman, D.G.; Hattne, J.; Ashton, A.W.; Echols, N.; Evans, G.; Sauter, N.K.; Winter, G.

doi:10.1107/S1600576714011996

Figure 3
The description of diffraction geometry for the rotation method using dxtbx models. A monochromatic X-ray beam is represented by the wavevector $[{\bf s}_0]$ , which intersects a sample rotation axis, given by the unit vector $[{\bf e}]$ , at the origin of the reciprocal laboratory coordinate system. An abstract detector plane k is described in the real space laboratory coordinate system with an origin vector $[{\bf d}^{k_0}]$ and a pair of orthogonal basis vectors $[\{{\bf d}^{k_x}, {\bf d}^{k_y}\}]$ . The detector model provides a pair of limits, lim_x and lim_y, forming a bounded rectangular panel within the plane. A crystal model complements the dxtbx geometry models, with its setting expressed in a φ-axis frame (aligned to the reciprocal laboratory frame at a rotation angle of φ = 0°) by the setting matrix $[{\bf UB}]$ , following the Protein Data Bank (https://www.pdb.org/pdb/home/home.do) convention. Diffraction is represented by the wavevector $[{\bf s}]$ , which may be extended to the point (X, Y) at which it meets the detector panel, in the panel's coordinate frame.

JOURNAL OF
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CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 47| Part 4| August 2014| Pages 1459-1465

https://doi.org/10.1107/S1600576714011996

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