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We present the current status of RADDOSE-3D, a software tool allowing the estimation of the dose absorbed in a macromolecular crystallography diffraction experiment. The code allows a temporal and spatial dose contour map to be calculated for a crystal of any geometry and size as it is rotated in an X-ray beam, and gives several summary dose values: among them diffraction weighted dose. This allows experimenters to plan data collections which will minimize radiation damage effects by spreading the absorbed dose more homogeneously, and thus to optimize the use of their crystals. It also allows quantitative comparisons between different radiation damage studies, giving a universal "x-axis" against which to plot various metrics.

Original publication

DOI

10.1002/pro.3302

Type

Journal article

Journal

Protein Sci

Publication Date

01/2018

Volume

27

Pages

217 - 228

Keywords

absorption coefficients, beam profile, diffraction weighted dose, dose, radiation damage, Crystallography, X-Ray, Software