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Figure 4
Discrete classification of conformationally heterogeneous synthetic data. (a) Distribution of particles in each class over the 10 µs trajectories of the spike protein in closed and open states in the case of 2 classes (I), 3 classes (II) and 10 classes (III). (b) Precision of each 3D class. (c) Fraction of particles in each class. (d) Correlation heat map where each class (x axis) is correlated against snapshots taken from the MD trajectories of the closed and open states (y axis). The value plotted is the real-space correlation between class and MD time point, normalized per column. (e) Single conformation from the closed and open states of the protein. (f) Three classes resulting from classification II; transparent contours outline confidence maps thresholded at 5% FDR. The arrow highlights the RBD.

IUCrJ
Volume 11| Part 6| November 2024| Pages 951-965
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524009321