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Figure 2
SAXS-based modelling of monodisperse systems. Ab initio modelling approaches provide either dummy-bead or dummy-residue models based solely on SAXS data. In case atomic structures (obtained by homology modelling, NMR, EM or MX) of the subunits of a macromolecular assembly or domains of a multi-domain protein are available, hybrid rigid-body modelling can be employed. A target function F containing contributions from the goodness of the fit and available constraints (equations 1[link] and 2[link]) is minimized by finding an optimal configuration of volume elements, subunits or domains fitting experimental scattering data. SAXS data and models together with quality measures such as their resolution should be freely available to the scientific community and deposited in databases.

IUCrJ
Volume 4| Part 5| September 2017| Pages 518-528
ISSN: 2052-2525
https://doi.org/10.1107/S2052252517008740