Small-angle X-ray scattering (SAXS) in solution is a common low-resolution method which can efficiently complement high-resolution information obtained by crystallography or NMR. Sample monodispersity is key to reliable SAXS data interpretation and model building. Beamline setups with inline high-performance liquid chromatography (HPLC) are particularly useful for accurate profiling of heterogeneous samples. The program DATASW performs averaging of individual data frames from HPLC-SAXS experiment using a sliding window of a user-specified size, calculates overall parameters (I(0), Rg, Dmax and MW) and predicts the folding state (folded/unfolded) of the sample. Applications of DATASW are illustrated for several proteins with various oligomerization behaviors recorded at different beamlines.

If you use DATASW in your work, please, cite:
Shkumatov A.V. & Strelkov S.V. (2015) Acta Cryst. D71, 1347–1350

Features

  • buffer subtraction
  • frame averaging using sliding window of user-specified size
  • calculation of Rg, I0, Dmax either using Guinier approximation or indirect Fourier transform
  • estimation of molecular weight using Porod volume, volume of correlation and SAXS MoW
  • peak(s) detection
  • plot results interactively with different axes' limits
  • dimensionless Kratky plot for the sample and two reference (BSA and unfolded hTau40wt) proteins
  • interactive averaging of data frames and normalization of dimensionless Kratky plot

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License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Intended Audience

Science/Research, Education

User Interface

Command-line

Programming Language

Perl

Related Categories

Perl Molecular Science Software, Perl Bio-Informatics Software, Perl Physics Software

Registered

2015-03-28