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Advanced solution scattering data analysis methods and their applications
Author(s) -
Svergun D. I.
Publication year - 2000
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889800001370
Subject(s) - scattering , simulated annealing , experimental data , ab initio , computational physics , resolution (logic) , particle (ecology) , envelope (radar) , molecular physics , materials science , physics , statistical physics , computer science , optics , algorithm , mathematics , artificial intelligence , quantum mechanics , statistics , telecommunications , radar , oceanography , geology
A method for ab initio low‐resolution shape and internal structure retrieval from contrast variation solution scattering data is described. The method uses a multiphase model of a particle build from densely packed dummy atoms and employs simulated annealing to find a compact interconnected configuration of phases that fits the available experimental data. In the particular case of a single phase particle (shape determination) the method is compared to another ab initio method using low resolution envelope functions. Examples of the shape determination of several proteins from experimental X‐ray scattering data are presented.