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Figure 2
Ensemble refinements of PDB entry 1uoy with different B-factor models. (a) Ensemble refinement of PDB entry 1uoy using the pTLS model. Due to the systematic overestimation of the B factors in the pTLS model, the atomic fluctuations are forced to zero throughout the core of the structure. (bd) Ensemble models obtained for (eg) different components from the ECHT disorder model. (b, e) Chain-level disorder only (level 1), (c, f) sum of chain-level and secondary structure-level disorder components (level 1+2), (d, g) sum of chain-level, secondary structure-level and residue-level disorder components (level 1+2+3). As the amount of disorder increases in the ECHT disorder model from additional levels, the fluctuations in the atomic positions from the MD simulation decreases, and approach zero for atoms in the most ordered parts of the structure.

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