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. 2020 Nov 11;10:19574. doi: 10.1038/s41598-020-76522-3

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© The Author(s) 2020

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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Modeling NiV PNT as a conformational ensemble. R_g distributions of the initial pools generated by (blue dot) Flexible-Meccano (with NMR secondary structure restraints, $\bar{R_{g}}$ = ~ 62 Å) and (red dot) EOM 2.0 (without restraints, $\bar{R_{g}}$ = ~ 62 Å) respectively, and of the corresponding selected ensembles (solid lines) as obtained using EOM 2.0 (both $\bar{R_{g}}$ = ~ 66 Å, see also Fig. 4A). Final best ensembles contain 19 unique conformers in the case of ncSSP NMR-based ensemble and 13 unique conformers in the case of EOM 2.0 random ensemble, respectively. A cartoon representation of three conformers present in the ensembles is also displayed. The structures were drawn using Pymol 2.0.1 (https://pymol.org/2/)¹¹.