Structural modeling of proteins by integrating small-angle x-ray scattering data
Zhang Yong-Hui, Peng Jun-Hui, Zhang Zhi-Yong†
Structural modeling of proteins by integrating small-angle x-ray scattering data |
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Zhang Yong-Hui, Peng Jun-Hui, Zhang Zhi-Yong†
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| A flow diagram of the process of building the model of the CAP-SH3ab:vin857 complex. (a) Crystal structures of SH3a:prr2 and SH3b:prr1. The SH3a and SH3b domains are shown in red and yellow, respectively, whereas prr1, prr2, and vin857 are shown in blue. (b) The initial structural model of the CAP-SH3ab:vin857 complex. (c) Pool of conformations of the complex generated by MD simulations, using an all-heavy-atom SBM. (d) The EOM ensemble selected from the conformation pool. (e) The SAXS curve calculated (red solid line) for the EOM ensemble with χ = 0.26, compared to the experimental SAXS profile (black solid line). All structures were created using VMD.[ 50 ] |
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