Oligomeric Structure of the Chemokine CCL5/RANTES from NMR, MS, and SAXS Data
EoCP, Eosinophil chemotactic cytokine, SIS-delta, Small-inducible cytokine A5, T cell-specific protein P228, TCP228, T-cell-specific protein RANTES
Tetrameric model of the inflammatory chemokine CCL5/RANTES
target function based on SAXS & knowledge-based potential
molecular dynamics, SAXS-potential guided scoring within grid search
1 mM [U-100% 15N] ccl5, 50 mM sodium acetate, 90% H2O/10% D2O
1 mM [U-100% 15N] ccl5, 50 mM sodium acetate, 5 % polyacrylamide, 90% H2O/10% D2O
Phillips, Braun, Wang, Gumbart, Tajkhorshid, Villa, Chipot, Skeel, Kale, and Schulte
THE MODELS WERE GENERATED USING GRID SEARCH, CONTRAINING THE ORIENTATION BETWEEN THE DIMERS ACCORDING TO NMR RDC DATA. MODELS WERE THEN SCORED BASED ON AGREEMENT BETWEEN THEORETICAL AND EXPERIMENTAL SCATTERING CURVE AND SOUNDNESS OF THE INTERFACE AS DEFINED BY A RESIDUE PAIRING SCORE.
CONSTRAINED SCATTERING FITTING INCORPORATING NMR RDC DATA.