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. Author manuscript; available in PMC: 2019 Jun 5.
Published in final edited form as: Structure. 2018 Apr 12;26(6):894–904.e2. doi: 10.1016/j.str.2018.03.011

Figure 3. Extensions to the definitions of the molecular system.

Figure 3

(a) Selected definitions in the PDBx/mmCIF dictionary (Westbrook, 2013) that relate to the descriptions of small molecules (e.g., Heme), polymers (e.g., Hemoglobin α chain) and molecular complexes (e.g., human deoxy Hemoglobin) are shown. The definitions necessary to represent these molecular systems are provided in column 2. Specific examples that illustrate these definitions are provided in columns 3-5. (b) Examples of selected extensions in the IHM dictionary that describe coarse-grained representations such as spheres and 3D Gaussians (eg: segmentation of a 3DEM map) are shown in the left box. Examples of structural assemblies comprised of multi-scale representations including coarse-grained spheres and 3D Gaussians are shown in the right box. The different components of the assembly are shown in different colors.