Journal of Applied Crystallography

Volume 46, Part 4 (August 2013)

computer programs

J. Appl. Cryst. (2013). 46, 1225-1230    [ doi:10.1107/S0021889813011461 ]

RADDOSE-3D: time- and space-resolved modelling of dose in macromolecular crystallography

O. B. Zeldin, M. Gerstel and E. F. Garman

Abstract: 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.

Keywords: radiation damage; X-ray diffraction; dose maps; data collection simulations; RADDOSE; absorption correction; computer programs.

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[ doi:10.1107/S0021889813011461/rr5041sup1.pdf ]
Supplementary figures and RADDOSE-3D command reference


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