The latest release of BioXTAS RAW v2.3.0, a popular software package for analyzing SAXS data, now includes two new tools from DENSS, DIFT and PDB2SAS. The first tool, DIFT (DENSS IFT), uses an indirect Fourier transform (IFT) to calculate a P(r) curve from a scattering profile. DIFT is the same algorithm used by the denss.fit_data.py command line script. This algorithm has been published in Journal of Applied Crystallography (https://journals.iucr.org/j/issues/2022/05/00/vg5144/). DIFT allows for automatic or manual selection of the maximum particle dimension, Dmax, and the smoothing parameter, alpha. DIFT is also quite fast compared to other tools.
The second tool, PDB2SAS, calculates a 1D scattering profile from an atomic model and includes the ability to fit solvent parameters to best match an experimental dataset. PDB2SAS uses the same algorithm as denss.pdb2mrc.py, which was published in 2023 in Biophysical Journal (https://www.cell.com/biophysj/abstract/S0006-3495(23)00670-7). PDB2SAS allows automatic fitting or manual selection of solvent parameters, and several advanced settings. PDB2SAS is also quite fast compared to other tools.
DIFT and PDB2SAS are both open-source tools written in python and have been built directly into RAW. No third party installation of DENSS is necessary. Simply download the latest release of RAW v2.3.0 and begin using these DENSS tools. Special thanks to RAW Lead Developer Jesse Hopkins for help getting these tools integrated into RAW.
