Simulation and Measurement of X-ray Diffraction from Single Crystals and Evaluation of Optimized Data Collection

In the case of macromolecular crystallography, the measurement of diffracted intensities with monochromatic X-ray radiation is generally performed by the rotation method. A simulation program has been designed and tested by comparison with experimental data to investigate the various factors that are involved in the measurement and to improve collection strategies and tools, especially when using radiation from a third-generation synchrotron source. This program takes into account the main source and detector parameters in a realistic way, together with the possibility of selecting the sample characteristics. This then allows one both to evaluate the performances of existing experimental set-ups and to tailor the characteristics of new instruments, e.g. when designing a new detector or a new source.