Table 2.

NMR-derived restraints and structural statistics of the ensemble.

	Ensemble (n = 20)	Lowest energy
Deviation from Experimental Data
All (1,516) (Å)	0.070 ± 0.005	0.062
Intra-residue (i = j) (589) (Å)	0.053 ± 0.002	0.051
Sequential (|i−j| = 1) (274) (Å)	0.087 ± 0.002	0.089
Short (1 < |i−j|< 5) (143) (Å)	0.081 ± 0.008	0.079
Long (|i−j|≥ 5) (170) (Å)	0.065 ± 0.008	0.080
Ambiguous (319) (Å)	0.066 ± 0.005	0.062
Zinc (21) (Å)	0.076 ± 0.013	0.056
Dihedral angle constraints (108) (°)	0.86 ± 0.1	0.88
Deviation from idealized covalent geometry
Bonds (1,317) (Å)	0.004 ± 0.001	0.004
Angles (2,384) (°)	0.56 ± 0.02	0.58
Improper dihedrals (667) (°)	0.41 ± 0.01	0.43
Restraint violations
NOE violations >0.5 Å	0	0
Dihedral angle violations >5°	0	0
Precision of the ensemble
Average pairwise RMSD (Å)
Backbone atoms (residues 59–97 and 113–137)	0.7 ± 0.2
Heavy atoms (residues 59–97 and 113–137)	1.3 ± 0.3
Quality scores
Ramachandran statistics (PROCHECK)
Most favoured region (%)	69.9 ± 1.8	73.3
Additionally allowed region (%)	23.2 ± 2.8	20.0
Generously allowed region (%)	6.9 ± 1.2	6.7
Disallowed region (%)	0	0
Number of bad contacts	3.4 ± 1.5	2