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. 2020 May 8;11:2319. doi: 10.1038/s41467-020-16128-5

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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 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. 3 — a Scaled MD simulations were performed using a model including the Btk SH2 and KD crystal structures (PDB 6HTF and 1K2P, respectively). The most populated clusters of the SH2 positions (several colors) relative to the KD (white) are shown. The percentages indicate the population of the cluster with respect to the entire simulation time. b Detailed view of the SH2-KD interface of clusters 8, 11 and 15. SH2 residues mutated in XLA are indicated as sticks. c Comparative maximal particle dimension (D_max) of recombinant Btk proteins and summary of structural paraments (R_g and D_max ± error) obtained from SAXS. See Supplementary Table 2 for details. d Dimensionless Kratky plot of recombinant Btk proteins. The gray dashed line represents the theoretical peak assuming an ideal Guinier region for a globular particle. Ab initio envelope reconstructions obtained from SAXS (surface representation) superimposed on the crystal structures for Btk KD and SH3-SH2-KD (PDB 1K2P and 4XI2, respectively) are shown on top. For the SH2-KD protein, the structure of an elongated MD model with the best agreement with the experimental SAXS data is shown (model C15 shown in a and b). FL protein shows an extended conformation as observed in a previous SAXS reconstruction (SASDC52). Source data are provided as a Source Data file.