Accurate and Efficient SAXS/SANS Implementation Including Solvation Layer Effects Suitable for Molecular Simulations.

Ballabio F, Paissoni C, Bollati M, de Rosa M, Capelli R, Camilloni C
J Chem Theory Comput (2023 Nov 3)
PMID: 37923304
doi: 10.1021/acs.jctc.3c00864 		Submitted to SASBDB: 2023 Jul 31
Published in SASBDB:

SASDSN7 – Full length human mature gelsolin in closed state

Gelsolin experimental SAS data
GROMACS model
Sample: Gelsolin monomer, 85 kDa Homo sapiens protein
Buffer: 20 mM HEPES, 100 mM NaCl, 1 mM EDTA, pH: 7.4
Experiment: SAXS data collected at B21, Diamond Light Source on 2020 Feb 24
RgGuinier 3.2 nm
Dmax 11.1 nm
VolumePorod 128 nm3