Solution small-angle x-ray and neutron scattering methods are having an increasing impact in structural biology largely due to advanced hardware, data analysis and modeling. The objective of this workshop was to give users hands-on practical experience with a variety of software tools that provide powerful capabilities for processing, analyzing and modeling BioSAS experimental data. This workshop introduced participants to advanced analysis techniques including deconvolving SEC-SAS data sets and utilizing molecular dynamics in combination with SAS curve fitting. The software used was the BioXTAS RAW, SASSIE-web and US-SOMO software suites. The instructors were Emre Brookes (UTHSCSA), Joseph Curtis (NIST), Jesse Hopkins (BioCAT, APS), Richard Gillilan (MacCHESS), Susan Krueger (NIST), Mattia Rocco (HSanMartino, Italy) and other available staff. Participants were given a mixture of lectures and hands-on exercises to familiarize themselves with both the software and the concepts behind the software.
The day started with Dr. Hopkins and Dr. Gillilan providing an overview evolving factor analysis (EFA) for deconvolution of SEC-SAXS data, and generating electron density from SAS scattering profiles (DENSS). A brief guided introduction to BioXTAS RAW was provided to the participants, and then participants followed a hands-on tutorial document that led them through using EFA and DENSS in RAW, with help from both instructors.
After a break for lunch, Dr. Brooke and Dr. Rocco provided a guided tutorial in using US-SOMO to analyze and deconvolve SEC-SAXS data using a Gaussian peak fitting method. Then Dr. Krueger and Dr. Curtis provided a guided tutorial in how to use the online SASSIE-Web tools to generate ensembles of structures by MD and fit these ensembles against SAXS data.