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Updated: May 3, 2026
Combining X-Ray Crystallography with Small Angle X-Ray Scattering to Model Unstructured Regions of Nsa1 from S. Cerevisiae
Published on: January 10, 2018
Structure of RecX protein complex with the presynaptic RecA filament: Molecular dynamics simulations and small angle
Alexey V Shvetsov1, Dmitry V Lebedev2, Daria B Chervyakova3
1Petersburg Nuclear Physics Institute, NRC Kurchatov Institute, Gatchina, Russia; St. Petersburg State Polytechnical University, St. Petersburg, Russia.
Abstract:
Using molecular modeling techniques we have built the full atomic structure and performed molecular dynamics simulations for the complexes formed by Escherichia coli RecX protein with a single-stranded oligonucleotide and with RecA presynaptic filament. Based on the modeling and SANS experimental data a sandwich-like filament structure formed two chains of RecX monomers bound to the opposite sides of the single stranded DNA is proposed for RecX::ssDNA complex. The model for RecX::RecA::ssDNA include RecX binding into the grove of RecA::ssDNA filament that occurs mainly via Coulomb interactions between RecX and ssDNA. Formation of RecX::RecA::ssDNA filaments in solution was confirmed by SANS measurements which were in agreement with the spectra computed from the molecular dynamics simulations.
