TABLE 1.

Structural statistics for the ensemble structures of CaBP1

	Mg2+-bound N-domain	Mg2+-bound C-domain	Ca2+-bound C-domain
NOE restraints	874	795	814
Intra (|i-j| = 0)	198	284	324
Medium (0<|i-j|≤4)	473	338	309
Long (|i-j|>4)	203	173	181
Hydrogen bonds restraints	56	50	50
Dihedral angle restraints (ϕ,ψ)	96	88	88
Root mean square deviation from ideal geometry
Bond length (Å)	0.0069 ± 0.0001	0.0068 ± 0.0003	0.0065 ± 0.0001
Bond angle (deg)	1.87 ± 0.008	1.87 ± 0.007	1.83 ± 0.0007
Root mean square deviation from average structure (Å)
Secondary structure (backbone)	0.58 ± 0.14	0.47 ± 0.09	0.51 ± 0.10
Secondary structure (heavy)	1.22 ± 0.10	1.33 ± 0.11	1.30 ± 0.10
Ramachandran plot (%)
Most favored region	73.8	77.4	79.4
Allowed region	26.1	21.6	19.8
Disallowed region	0.0	1.0	0.8
Average energy (kcal mol−1)
Total	1359.3	1217.4	1190.8
Distance	61.5	47.7	35.3