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Figure 2
Molecular envelope generation and low–resolution phase determination. (a) The trajectory of a successful run for test case 3als (Hatakeyama et al., 2011BB901) (resolution 3.0 Å, solvent fraction 0.79). (b) The trajectory of a successful run for test case 4bex (Klejnot et al., 2013BB902) (resolution 2.8 Å, solvent fraction 0.73). Not only does a substantially correct molecular envelope coalesce over the course of each run but a satisfactory solution to the phase problem is located in both cases, with the weighted mean absolute difference with the model phases reducing to ∼75°. 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 envelope. 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