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 diffracte d intensities with monochromatic X-ray radiation is generally performed by the rotation method. A simulation program has been designed and tested by c omparison with experimental data to investigate the various factors that ar e involved in the measurement and to improve collection strategies and tool s, especially when using radiation from a third-generation synchrotron sour ce. 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 setups and to tailor the characteristics of new instr uments, e.g. when designing a new detector or a new source.