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Figure 3
Compositional heterogeneity. Boxes represent how data categories would be connected in the mmCIF format. Shown are: atom, compositional state, conformational state 1, conformational state 2, occupancy. Information from the CG atom of the Phe residue is shown. (a) Example 3: simple compositional heterogeneity, where the ligand has 50% occupancy (bound state). (b) Example 4: compositional and conformational heterogeneity, where the ligand has 50% occupancy (bound state), and the Phe exists in two conformations in the other 50% (or unbound state)

IUCrJ
Volume 11| Part 4| July 2024| Pages 494-501
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524005098