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Figure 3
(A), (B) Comparison of experimental WAXS profiles displayed with a rolling average of nine points (black) with WAXS curves calculated from individual atomistic DNA models (purple). In both cases, we identified single models that reproduce the experimental scattering features. The WAXS profile computed from a single frame from AT DNA simulations shows near-perfect alignment of all five major peaks up to q = 2.0 Å−1. For the other sequence, a single frame was selected whose computed profile contains four peaks including a subtle shoulder near q ≃ 0.7 Å−1. (C), (D) Comparison of P(r) functions obtained by IFT of the experimental WAXS profiles (black) with IFT of WAXSiS-calculated scattering curves from the selected atomistic models (purple). Vertical gray bands denote prominent peaks in the experimental P(r) to facilitate comparison. (E), (F) Decomposition of the model-derived P(r) (gray) into base–base (red), base–backbone (black) and backbone–backbone (blue) atom-pair contributions, weighted by the number of electrons to approximate X-ray scattering intensity.

IUCrJ
Volume 13| Part 5| September 2026| Pages 650-658
ISSN: 2052-2525
https://doi.org/10.1107/S2052252526007700