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. 2017 Feb 20;7:42592. doi: 10.1038/srep42592

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Copyright © 2017, The Author(s)

This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/

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(a) Structural changes during the molecular dynamics (MD) simulations of the dimeric M_low-free CitAP-BsLA model. The proteins are shown as ribbons and the colors represent structures at different times, changing from red at t = 0 ns to blue at t = 100 ns. (b) Time evolution of χ during the MD simulations of the M_low-free model. Deviation between the model and experimental data measured at 5 mg/ml (blue) and without citrate (red) are shown. (c) Final model of the CitAP-BsLA dimer complex superimposed onto the SAXS derived low-resolution envelope obtained from SAXS data at high protein concentration in the presence of citrate. (d) SAXS scattering curve recorded for CitAP-BsLA at a protein concentration of 5 mg/ml in the presence of citrate (black dots) and the CRYSOL-fitted theoretical scattering curve of the final CitAP-BsLA dimer model (red line).