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. 2022 May 11;13:2609. doi: 10.1038/s41467-022-30232-8

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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. 6 — a Membrane-inserted mGSDMA3^Nterm structure taken from Fig. 5d. Transmembrane β-hairpins are colored magenta and purple, hydrophilic head domain light gray, and ‘elastic head-to-hairpin connector’ green. b Hydrogen bond network (yellow sticks) between β-hairpins of neighboring mGSDMA3^Nterm (colored purple and gray) in membrane-inserted ring-shaped oligomers formed by 18 (left) and 30 (right) mGSDMA3^Nterm. Green arrows highlight orientations of head domains. c Number of noncovalent interactions formed by each mGSDMA3^Nterm within membrane-inserted ring-shaped oligomers having different stoichiometries. HB beta gives hydrogen bonds between β-hairpins of neighboring mGSDMA3^Nterm. HB head gives hydrogen bonds and SB head salt bridges between hydrophilic head domains. The data contains two simulations per oligomeric stoichiometry with n > 9000 time values taken every 100 ps for the whole simulation length after exclusion of the first 100 ns for equilibration purposes (Supplementary Table 2). d Flexibility of connector and head domain of membrane-inserted mGSDMA3^Nterm. Overlay of mGSDMA3^Nterm from ring-shaped oligomers having 8, 18 and 30 stoichiometries, each simulated for 1 µs. e Angles describing the head domain movement of membrane-inserted mGSDMA3^Nterm. The angle τ (red) between the principal axes PH1 and PB1 describes the vertical movement of the head domain along the membrane normal. The angle χ (light gray) between the principal axes PH1 and PB3 describes the horizontal movement of the head domain along the membrane plane. The angle α (dark gray) describes the rotation of the second principal axis of the head domain (PH2) around the first principal axis of the β-sheets (PB1). f Rotation of membrane-inserted mGSDMA3^Nterm head domains in dependence of the ring-shaped oligomer stoichiometry. Angles α, τ and χ as in (e). Data follows that in (c). Horizontal lines in (c, f) visualize the bonds and angles of the in vacuo energy minimized cryo-TEM structure of the membrane-inserted ring-shaped oligomer assembled from 27 mGSDMA3^Nterm[21]. Boxplot visualizations follow standard R settings, i.e. bottom and top of the box are 25th (Q1) and 75th (Q3) percentile, the band near the middle of the box is the median, the whiskers extend the box size (Q3–Q1) 1.5 times.