An automated data processing and analysis pipeline for transmembrane proteins in detergent solutions

D. Molodenskiy; H. Mertens; D. Svergun

In comparison to shape reconstruction from multi-contrast SANS data, reconstruction of MPs from a single SAXS curve is significantly more challenging as the contributions from different phases are difficult to separate. Nevertheless, in view of the relative ease of access to X-ray facilities and lower sample consumption, compared to that of neutron sources, SAXS-based approaches to MP characterization are increasingly popular. A recent work on the tetrameric water-channel protein Aquaporin0 (25) showed that if an atomic structure of the protein is available, it is possible to reconstruct the entire complex by combining online SEC-SAXS with refractometry measurements. In that case, it was essential to use the available a priori information about the PDC in order to provide sufficient restraints on the model for a meaningful reconstruction. In the present paper we further formalize this approach and develop an automatic pipeline to build models of PDC utilizing a priori information taken from a dedicated database.