Simulation of X-ray frames from macromolecular crystals using a ray-tracing approach

An algorithm is described which simulates a data set obtained from a protein crystal using the rotation method. The diffraction pattern of an ideal crystal is specified by the orientation of the crystal's cell axes with respect to a specified laboratory coordinate system, the distance between the crystal and the detector, the wavelength and the rotation range per frame. However, a realistic simulation of an experiment additionally requires at...