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Figure 9
Schematic diagram of phase evaluation from MAD data, Bijvoet mates at multiple wavelengths {|λF(±h)|2}, by two alternative approaches. Algebraic analysis by MADLSQ deduces |0FT|, |0FA| and Δφ = 0φT − 0φA for each reflection, from which {|0FA|} generates the substructure of anomalous scatterers {±rA}. When taken in the correct hand, this solves the phase problem. In the phase probability pathway of MADABCD, the average of {|λF(±h)|2} provides an estimate for |0FT|, the peak Bijvoet differences {λΔF±h} yield {±rA}, and these observations form the basis for computing the joint probability P(|0FT|, 0φA|), an example of which is shown in the inset.

IUCrJ
Volume 10| Part 5| September 2023| Pages 521-543
ISSN: 2052-2525
https://doi.org/10.1107/S2052252523006449