Generate theoretical I vs q curves

[prithaghosh]

Hello,

How can I output the theoretical I vs q curve for a model that is calculated by CRYSOL? If I provide the experimental SAXS curve, then I get the fitted I vs q curve, else I get the p(r) vs r curve.

Thank you in advance!

[prithaghosh]

Please let me know if anyone can help me with this!

[AL]

How can I output the theoretical I vs q curve for a model that is calculated by CRYSOL?

$ crysol model.pdb

The output file model00.int will contain the calculated scattering intensity.

[prithaghosh]

Thank you so much! This is really helpful!

[prithaghosh]

Hello,

The theoretically generated scattering curves have a four to five fold difference in intensity than the experimental curves. We in the lab have tried this in multiple projects, and always the same issue is there. Is it a problem with how the intensities are calculated?

Thank you in advance.

Regards
Pritha

[AL]

The theoretically generated scattering curves have a four to five fold difference in intensity than the experimental curves.

Just treat the intensity of the theoretical curves as some arbitrary units and scale (multiply) them to match your experimental data.
Please note that you may fit the computed scattering to experimental data with CRYSOL like this:

$ crysol model.pdb saxsdata.dat

This way CRYSOL will create the best fit by adjusting the displaced solvent volume and the contrast of the hydration shell. Please note that you may adjust a number of command line options. If you are uncomfortable with the command line interface you may use CRYSOL online.