The Role of Cations and Anions in the Formation of Crystallization Oligomers in Protein Solutions as Revealed by Combination of Small-Angle X-ray Scattering and Molecular Dynamics

As is known from molecular dynamics simulation, lysozyme oligomers in crystallization solutions are most stable when taking into account as many precipitant ions possible embedded the corresponding crystal structure. Therefore, number of associated with crystallographic oligomer models can play a role during modeling small-angle X-ray scattering (SAXS) data. This hypothesis has been tested present work. result, it turned out that best fit quality to experimental SAXS data reached using without at all or chlorine ions. Molecular (MD) simulation shows stability depends on consideration anions and cations Thus, which stabilize dimer octamers solution. more sensitive MD “light” for X-rays, shown likely do not bind monomers, but already-formed oligomers.