Crystal diffraction prediction and partiality estimation using Gaussian basis functions

Brehm, W.; White, T.; Chapman, H.N.

doi:10.1107/S2053273323000682

Acta Crystallographica Section A
Acta Crystallographica
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Figure 5
Comparison between (a) diffraction data (unpublished) of selenobiotine-bound streptavidin crystals and (b) predicted diffraction of the same image region with estimated background added. Diffraction is predicted using equation (19)

with the substitution $[\Sigma_{\rm o}\rightarrow\Sigma_{\rm o}+\Sigma_{D}]$ , corrected for the solid angle with equations (22)

, (25)

to estimate the expected wavelength and summed up over all significantly excited Miller indices. The diffraction was measured at ESRF with a 1M Jungfrau detector using a pink beam with 5% bandwidth FWHM. The structure factors for the prediction are taken from the streptavidin–norbiotin complex structure deposited under 1LCV in the PDB (Pazy et al., 2002

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ISSN: 2053-2733

Volume 79| Part 2| March 2023| Pages 145-162

https://doi.org/10.1107/S2053273323000682

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