Fig. 5.

HADDOCK-based model of the KaiC₆B₆ complex. (A) Surface rendering of the four clusters with the highest scores (Table S4), with KaiB docked on either the CI or CII domain of KaiC. The theoretically predicted CCS of each cluster is indicated. (B) Bar representation of the CCSs of HADDOCK models. The 95% confidence interval of the experimental CCS is indicated with dotted lines. (C) Detailed view of the four CII-docked clusters. KaiB is colored blue, KaiC white-gray, and the important residues of KaiB and KaiC that are involved in electrostatic contacts are colored red and green, respectively. Only residue pairs that make contact (<4 Å proximity) are labeled; a prime indicates residues from the adjacent chain. (D) Reconstructed KaiC₆B₆ complex based on the best-scoring HADDOCK cluster. (E) Detailed view of the proposed interaction between KaiC and KaiB, showing alignment of the two protected regions. The changes in deuterium uptake as detected with HDX-MS are plotted onto the structure as described in Figs. 3 and 4.