File S1 - Two Structural Motifs within Canonical EF-Hand Calcium-Binding Domains Identify Five Different Classes of Calcium Buffers and Sensors

Contains Tables S1–S7. Table S1. Assignment of interatomic contacts among the residues in clusters I and II according to the Interatomic Contacts software [61]. The “+” and “−” signs show presence or absence of Stabilizing and Destabilizing contacts, respectively, as defined by the Interatomic Contacts program. NI, absence of any interactions between the amino acids. 1EXR and 1IJ5 contain two EF-hand domains within chain A, while 1K94 contains two EF-hand domains within chain A, and one additional domain, shared between chains A and B. Table S2. Values of distances and angles for the CH-π interactions shown in Figure 2 for the interactions within cluster I. All designations are as in [62]. Table S3. Values of distances and angles for the CH-O interactions shown in Figure 2 for the interactions within cluster I. All designations are as in [63]. Table S4. Summarized areas of interacting surfaces among the amino acids within cluster I and cluster II (Figure 1), and the interacting area between the two clusters (I/II), for all EF-hand domains with known apo- and holo-form structures. NI, no interaction between the clusters. Table S5. Structural similarity as RMSD values calculated for the same protein with and without bound calcium; for clusters I and II separately and cluster I and cluster II together (I/II). Table S6. Values of distances and angles for the interactions shown in Figure 3 for the interaction of cluster I with the central β sheet. All designations are as in [63]. Table S7. Five classes of EF-Hand domains, based on the characteristics and conformational changes within the Clusters I and II (local level conformational changes) and within the entire EF-hand domain (global, domain level, conformational changes). (DOC)