Continuous diffraction of molecules and disordered molecular crystals

Chapman, H.N.; Yefanov, O.M.; Ayyer, K.; White, T.A.; Barty, A.; Morgan, A.; Mariani, V.; Oberthuer, D.; Pande, K.

doi:10.1107/S160057671700749X

Figure 1
(a) A central section of diffraction intensities of PS II complex from a calculation at 475³ points in a three-dimensional array of reciprocal space, centred on the origin. The resolution at the centre edge of the simulated array is 0.33 Å⁻¹ and intensity samples are spaced by 0.0014 Å⁻¹, which is twice the Nyquist sampling of the intensities of an object 178 Å wide. (b) Histogram of intensity values at samples in a shell of reciprocal space of width 0.0325 Å⁻¹ and centred at q = 0.23 Å⁻¹ (blue), and the negative exponential of equation (1)

in orange. (c) A central section from the same three-dimensional array after applying symmetry operations of the 222 point group, displayed on the same colour map as part (a), which ranges from zero counts in white to maximum counts in black. The section is only perpendicular to one twofold axis, which is horizontal in this view. Visually, the pattern has lower contrast than part (a), which is confirmed in (d) the histogram of intensity values which has a smaller width (i.e. smaller variance) for the same reciprocal-space shell as for part (b). The Gamma distribution p(I; 4) of equation (3)

is given in orange.

JOURNAL OF
APPLIED
CRYSTALLOGRAPHY

ISSN: 1600-5767

Volume 50| Part 4| August 2017| Pages 1084-1103

https://doi.org/10.1107/S160057671700749X

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