Molecular shapes from small-angle X-ray scattering: extension of the theory to higher scattering angles
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
![[Lysozyme]](https://www.iucr.org/__data/assets/image/0015/20652/ActaA.tif.jpg)
Molecular shape of lysozome recovered from SAXS data up to q=0.5Å-1 (factor of 2π included).
