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 7
Predicted intensities versus measured intensities with the photon counting error estimates indicated by blue error bars and corrected error estimates by grey error bars. In red are data points that were treated as outliers, dots in blue were treated as regular data points. The black line shows where the points would lie if the predictions were in perfect agreement with the measurements. (a) shows the first 1000 intensities as recorded in the granulin data set (data set 1). (b) shows the intensities and predictions for the crystal with the strongest diffraction in the same data set.

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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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