Restoring low resolution structure of biological macromolecules from solution scattering using simulated annealing. |
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| Authors: | D I Svergun |
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| Affiliation: | European Molecular Biology Laboratory, Hamburg, Germany and Institute of Crystallography, Russian Academy of Sciences, Moscow, Russia. svergun@embl-hamburg.de |
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| Abstract: | A method is proposed to restore ab initio low resolution shape and internal structure of chaotically oriented particles (e.g., biological macromolecules in solution) from isotropic scattering. A multiphase model of a particle built from densely packed dummy atoms is characterized by a configuration vector assigning the atom to a specific phase or to the solvent. Simulated annealing is employed to find a configuration that fits the data while minimizing the interfacial area. Application of the method is illustrated by the restoration of a ribosome-like model structure and more realistically by the determination of the shape of several proteins from experimental x-ray scattering data. |
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