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Figure 1
Molecular envelope generation for PDB entry 5b2c (Kubota et al., 2016BB900) (resolution 2.2 Å, solvent fraction 0.726). (a) The trajectory of a successful run. (b) The trajectory of an unsuccessful run. The two runs were initiated with different random phase sets. Plotted from top to bottom, as a function of iteration, are the convergence indicator of the DM algorithm (δDM); the variance in the solvent region; the Wasserstein distance between reconstructed and reference histograms in the protein region; the correlation between reconstructed and measured Fourier amplitudes; the weighted mean absolute difference between reconstructed and model phases; and the correlation between the reconstructed and model envelopes. The metrics that could be followed during determination of an unknown structure are shown in black, while the metrics that assess agreement with the known solution are shown in blue.

IUCrJ
Volume 9| Part 5| September 2022| Pages 648-665
ISSN: 2052-2525
https://doi.org/10.1107/S2052252522006996