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. 2022 Jun 3;13:3112. doi: 10.1038/s41467-022-30779-6

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Fig. 5 — a Superimposed structures of the 4 × 5 J10 crystal structure (translucent gray) with a snapshot from the J10 simulation in solution (tan). The arsenic binding sites (green spheres) in the crystal structure near the branching point overlap with spontaneously formed potassium (blue spheres) binding sites in the solution structure simulations. b Graphs showing the incidence of ion capture near the branching point in simulations of all 36 junction sequences. The consensus “fatal” junctions (J11, 12, 13, 17, 18, and 27) show no ability for ion capture with the exception of J17 (asterisk) which did so to a negligible degree compared to the crystallizing junctions. All other junctions resulting in crystals demonstrated the ability for ion capture to a significant degree, with only a single outlier (J7, diamond). J7 robustly crystallized, but showed no ability to capture ions in both experiments and simulations, suggesting the ion binding is not essential for crystallization of this single junction.