SAXS Tutorial
If you have Small Angle X-ray Scattering (SAXS) data, you can submit it to ClusPro for use during the docking process. The data will be used to filter the output from the docking program PIPER before clustering. You can find the option to upload your SAXS profile under advanced options. The data is expected to be in a 3-column format. The first column should be the angle (q) in units of 1/Angstrom. The second column should be the scattering intensity (I). The third column is optional, and should be the experimental error if it is available.
You can download a zip file with sample inputs here. The zip file contains two pdb files, rec.pdb and lig.pdb, as well as a sample SAXS profile file, SalGEc_new_autoRg.dat. You can use submit these to the server to see what docking with and without SAXS data would look like.
If you have any questions, please look to see if it is addressed on the help page. If you have any suggestions, please contact us.
Vajda Lab and ABC Group
Boston University and Stony Brook University