IUCr journals

Molecular shapes from small-angle X-ray scattering: extension of the theory to higher scattering angles

Acta Cryst. (2009). A65, 128-134 [doi.org/10.1107/S0108767309003237]

[Lysozyme] Molecular shape of lysozome recovered from SAXS data up to q=0.5Å-1 (factor of 2π included).
Coefficients of the multipole expansion of the shape of a dissolved molecule are related to measured small-angle X-ray scattering (SAXS) intensities, I(q), through radial integrals with Bessel function kernels. These integrals are currently performed by analytical integrations of the individual terms of truncated power-series expansions of the Bessel functions, valid only for relatively low values of q. Performing these integrals analytically with entire Bessel function kernels, including a modeling of a molecular hydration shell, allows an extension of the theory to higher values of q.

V.L. Shneerson and D.K. Saldin