Modelling and refining site-specific radiation damage in SAD/MAD phasing

Site-specific radiation damage on anomalously scattering sites can be used to generate additional phase information in standard single- or multi-wavelength anomalous diffraction (SAD or MAD) experiments. In this approach the data are kept unmerged, down to the Harker construction, and the evolution of site-specific radiation damage as a function of X-ray irradiation is explicitly modelled and refined in real space. Phasing power is generated through the intensity differences of symmetry-related reflections or repeated measurements of the same reflection recorded at different X-ray doses. In the present communication the fundamentals of this approach are reviewed and different models for the description of site-specific radiation damage are presented. It is shown that, in more difficult situations, overall radiation damage may unfold on a time scale that is similar to the evolution of site-specific radiation damage or to the total time that is required to record a complete data set. In such cases the quality of the phases will ultimately be limited by the effects of overall radiation damage.


Published in:
J. Synchrotron Rad. , 14, 34-42
Year:
2007
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 Record created 2007-01-10, last modified 2018-01-27

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