Crysol

Crysol computes X-ray solution scattering curves from macromolecular atomic coordinates to generate spherically averaged scattering patterns for comparison with experimental data.

Key Features:

• Multipole Expansion: Employs multipole expansion to compute spherically averaged scattering patterns efficiently and with high accuracy.
• Hydration Shell Consideration: Models the hydration shell surrounding macromolecules to account for solvent contributions to scattering.
• Input Compatibility: Accepts atomic coordinates from PDB files, including entries from the Brookhaven Protein Data Bank.
• Predictive Capability: Predicts solution scattering curves from known atomic structures to support theoretical analyses.
• Experimental Curve Fitting: Fits experimental scattering data using two free parameters: the average displaced solvent volume per atomic group and the contrast of the hydration layer.

Scientific Applications:

• Structural Biology: Enables comparison of atomic models with experimental X-ray solution scattering data for structural characterization.
• Protein Analysis: Supports analysis of protein conformations and interactions in aqueous environments via predicted scattering curves.
• Hydration Studies: Facilitates studies of solvent effects by modeling hydration shell contributions to scattering.

Methodology:

Computes spherically averaged scattering using multipole expansion from atomic coordinates (PDB), includes a hydration shell model, and fits experimental curves by varying the average displaced solvent volume per atomic group and the contrast of the hydration layer.