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  • Using graphlet degree vecto...
    Pražnikar, Jure

    Acta crystallographica. Section D, Structural biology, December 2023, Volume: 79, Issue: 12
    Journal Article

    In structural biology, atomic displacement parameters, commonly used in the form of B values, describe uncertainties in atomic positions. Their distribution over the structure can provide hints on local structural reliability and mobility. A spatial macromolecular model can be represented by a graph whose nodes are atoms and whose edges correspond to all interatomic contacts within a certain distance. Small connected subgraphs, called graphlets, provide information about the wiring of a particular atom. The multiple linear regression approach based on this information aims to predict a distribution of values of isotropic atomic displacement parameters (B values) within a protein structure, given the atomic coordinates and molecular packing. By modeling the dynamic component of atomic uncertainties, this method allows the B values obtained from experimental crystallographic or cryo‐electron microscopy studies to be reproduced relatively well. The components of the graphlet degree vector, which describes the complexity of the wiring of a given atom, can be used in a multiple linear regression model to predict atomic displacement parameters in protein structures.