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. 2022 Aug 9;20:176. doi: 10.1186/s12915-022-01381-5

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© The Author(s) 2022

Open AccessThis 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/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 2 — Structural models of holo-CaM using EOM and structures of holo-CaM:CDZ determined by X-ray crystallography. A Final ensemble of SAXS-derived conformations of holo-CaM using EOM. The four structural models (SASBDB ID: SASDNX3) are superimposed by aligning their N-lobe alpha carbons (residues 6 to 66) using Pymol. One structural model is shown in rainbow, the three others are in grey. B Comparison of experimental data (grey dots) to the calculated scattering pattern (blue curve) of the final EOM ensemble. C Fitting of the four EOM structural models of holo-CaM to the SAXS-derived DENSS volume. D X-ray structures of holo-CaM in complex with one (red, PDB ID: 7PSZ) and two (green, PDB ID: 7PU9) CDZ molecules. E Superimposition of the CDZ molecules of both structures showing the rotation of the chlorophenyl moieties. F Top: Fitting of the calculated scattering patterns of the two crystallographic structures of holo-CaM:CDZ obtained using Crysol to the experimental SAXS pattern recorded with 333 μM of CaM and 1050 μM of CDZ. The χ² are 1.4 and 9.3 for the 1:1 (red) and 1:2 (green) holo-CaM:CDZ complexes, respectively. Bottom: Distribution of reduced residuals corresponding to the two fits presented above. G Fitting of the two crystallographic structures of holo-CaM:CDZ to the SAXS-derived DENSS volume (SASBDB ID: SASDNY3)