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Figure 5
Comparison of CCano* obtained during integration (left) with that obtained using the maximum-likelihood approach (right). CCano* is directly proportional to the average peak height in an anomalous difference map at the positions of the heavy atoms which underwent significant X-ray absorption (Terwilliger et al., 2016BB158). It is simply the Pearson correlation coefficient between the observed difference structure factor amplitudes [| {F^ + | - |F^ - }|] and the ground truth [| {F_{\rm GT}^ + | - |F_{\rm GT}^ - }|], with the special requirement that FGT only includes anomalous contributions from the absorptive heavy atoms (all other sources of anomalous scattering are therefore considered noise). In the right panel we show the integration result from 19 953 shots (faded gray diamonds) as a comparison with the maximum-likelihood results.

Volume 7| Part 6| November 2020| Pages 1151-1167
ISSN: 2052-2525