X-ray absorption by macromolecular crystals: The effects of wavelength and crystal composition on absorbed dose

Radiation damage restricts the useful lifetime for macromolecular crystals in the X-ray beam, even at cryotemperatures. With the development of structural genomics pipelines, it will be essential to incorporate projected crystal lifetime information into the automated data collection software routines. As a first step towards this goal, a computer program, RADDOSE, is presented which is designed for use by crystallographers in optimizing the amount of data that can be obtained from a particular cryo-cooled crystal at synchrotron beamlines. The program uses the composition of the crystal and buffer constituents, as well as the beam energy, flux and dimensions, to compute the absorption coefficients and hence the theoretical time taken to reach an absorbed dose of 2 × 107 Gy, the so-called 'Henderson limit'. At this dose, the intensity of the diffraction pattern is predicted to be halved. A 'diffraction-dose efficiency' quantity is introduced, for the convenient comparison of absorbed dose per diffracted photon for different crystals. Four example cases are considered, and the implications for anomalous data collection are discussed in the light of the results from RADDOSE.