BioXTAS RAW 2: new developments for a free open-source program for small-angle scattering data reduction and analysis

Abstract

BioXTAS RAW is a free open-source program for reduction, analysis and modelling of biological small-angle scattering data. Here, the new developments in RAW version 2 are described. These include improved data reduction using pyFAI; updated automated Guinier fitting and D max finding algorithms; automated series (e.g. size-exclusion chromatography coupled small-angle X-ray scattering or SEC-SAXS) buffer- and sample-region finding algorithms; linear and integral baseline correction for series; deconvolution of series data using regularized alternating least squares (REGALS); creation of electron-density reconstructions using electron density via solution scattering (DENSS); a comparison window showing residuals, ratios and statistical comparisons between profiles; and generation of PDF reports with summary plots and tables for all analysis. Furthermore, there is now a RAW API, which can be used without the graphical user interface (GUI), providing full access to all of the functionality found in the GUI. In addition to these new capabilities, RAW has undergone significant technical updates, such as adding Python 3 compatibility, and has entirely new documentation available both online and in the program.

Grb2 Y160F mutant mimics the wild-type monomeric state dynamics and the monomer-dimer equilibrium

“…Each sample was injected into a 2 mm thin-walled glass capillary (Charlessupper, Westborough, MA, USA) and measured for 90 min at 21 ºC with a sample-to-detector distance of 1060 mm. The SAXS data were azimuthally integrated and averaged over three consecutive runs using the BioXTAS RAW software [21], [22]. The scattering vector modulus q = 4πsin θ/λ, with 2θ being the scattering angle and λ being the X-ray wavelength of 1.548 Å, ranged from 0.013 to 0.26 Å -1 .…”