Large-scale motions in the adenylate kinase solution ensemble: Coarse-grained simulations and comparison with solution X-ray scattering

► We compared predicted scattering from coarse-grained adenylate kinase simulations to experiments. ► A flexible simulation fits the unliganded experiment best. ► Both with and without substrates, a small population of the alternate state improves the computational/experimental fit. ► The scattering curves are highly dependent on rigid-body motions of the mobile LID domain. ► Computational perturbations of temperature and the sequence improve the fit to experiment.