Аннотация:Microsymposia C134augmented with time-averaged x-ray restraints [1] to produce a series of Boltzmann-weighted structures that represents the conformational space sampled during a simulation.The resulting ensemble typically contains 100-250 structures and is shown to significantly improve the model error (as judged by Rfree), in comparison with traditional methods.This new method is suitable for diffraction data with upper resolution limits in the range of 1-3Å d-spacing.This method does not require excessive computation time and can be run on a standard desktop machine.Ensemble refinement was developed, and is available, within the PHENIX software suite [2].It utilises a maximum-likelihood target function in conjunction with a dual explicit-and bulk-solvent model and can be used with any heterogeneous atom or group.In addition to the improved global statistics, ensemble refinement reveals highly-resolved local disorder features which are demonstrated to reflect important functional details for a number of test cases.
