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Figure 1
(a) Correlation calculated from single structures that have continuous reciprocal-space intensity on a 2D detector, as has been previously used for single particles or amorphous materials. The angular correlation is calculated with respect to scattering magnitudes q1 and q2, and angle ψ, according to equation (1)[link]. (b) Correlation of Bragg peaks on a 2D detector. The intensities of every pair of points are multiplied and summed together according to their scattering magnitudes q1 and q2, and the angle ψ between them, according to equation (2)[link]. This illustration would apply to FXS-based crystallography experiments. (c) Correlation of Bragg peaks in 3D reciprocal space. Intensities are similarly multiplied and summed together according to equation (4)[link]. This method was used in this article for algorithm development because it is efficient to compute and it provides the `ground truth' of correlation intensity.

IUCrJ
Volume 11| Part 4| July 2024| Pages 538-555
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524003932