RADDOSE-3D allows the macroscopic modelling of an X-ray diffraction experiment for the purpose of better predicting radiation-damage progression. The distribution of dose within the crystal volume is calculated for a number of iterations in small angular steps across one or more data collection wedges, providing a time-resolved picture of the dose state of the crystal. The code is highly modular so that future contributions from the community can be easily integrated into it, in particular to incorporate online methods for determining the shape of macromolecular crystals and better protocols for imaging real experimental X-ray beam profiles.
Brought to you by the Garman Lab at the University of Oxford. http://www.bioch.ox.ac.uk/garmangroup
- Oliver Zeldin
- Markus Gerstel
- Jonny Brooks-Bartlett
- Helen Ginn
Please cite Zeldin, Gerstel, Garman. (2013). J. Appl. Cryst. 46, 1225-1230. http://dx.doi.org/10.1107/S0021889813011461