Fig. 5: The relationship between equilibrium motions in the crystal and PDZ domain function. | Nature Communications

Fig. 5: The relationship between equilibrium motions in the crystal and PDZ domain function.

From: Functional protein dynamics in a crystal

Fig. 5: The relationship between equilibrium motions in the crystal and PDZ domain function.

a The deviation profile for the simulated ensemble in the crystal (purple), which was calculated as the mean deviation between Cα atoms in N = 2000 randomly sampled pairs of structures. The ligand-induced deviation for a set of PDZ homologs (black). Ten pairs of crystal structures were used (apo and ligand-bound) with a residue numbering to match that of LNX2PDZ2. Refer to Supplementary Methods for additional details. b Deviations due to thermal fluctuations in the crystal ensemble mapped onto the Cα atoms of the LNX2PDZ2 crystal structure (PDB ID: 5E11).

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