Conformations of macromolecules and their complexes from heterogeneous datasets.
We describe a new generation of algorithms capable of mapping the structure and conformations of macromolecules and their complexes from large ensembles of heterogeneous snapshots, and demonstrate the feasibility of determining both discrete and continuous macromolecular conformational spectra. These algorithms naturally incorporate conformational heterogeneity without resort to sorting and classification, or prior knowledge of the type of heterogeneity present. They are applicable to single-particle diffraction and image datasets produced by X-ray lasers and cryo-electron microscopy, respectively, and particularly suitable for systems not easily amenable to purification or crystallization.
['Schwander|P|P|', 'Fung|R|R|', 'Ourmazd|A|A|']
D000465:Algorithms D020285:Cryoelectron Microscopy D007834:Lasers D046911:Macromolecular Substances D008968:Molecular Conformation D014961:X-Ray Diffraction
macromolecular conformations X-ray lasers cryo-electron microscopy dimensionality reduction macromolecular structure manifold embedding