Table 1.

Restraints and structural statistics of AcrIIA5

Experimental restraints	<SA>a
Nonredundant NOEs	2,032
Intra-residue NOEs	878
Inter-residue NOEs	1154
Sequential (| i – j | = 1)	573
Medium-range (1 < | i – j | ≤ 4)	263
Long-range (| i – j | > 4)	318
Dihedral angles, φ/ψ	98/98
Hydrogen bonds	58
Total number of restraints	2286 (16.3 per residue)
Rms deviation from experimental restraints
Distances (Å) (2032)	0.016 ± 0.001
Torsion angles (°) (196)	0.487 ± 0.038
Rms deviation from idealized covalent geometry
Bonds (Å)	0.001 ± 0
Angles (°)	0.362 ± 0.003
Impropers (°)	0.237 ± 0.006
Coordinate precision (Å)b
Backbone	0.84 ± 0.10
Heavy atoms	1.59 ± 0.11
Ramachandran statistics (%)b
Favored regions	95 ± 1
Allowed regions	3 ± 1
Outliers	2 ± 1

^aFor the ensemble of the final 20 simulated annealing structures.

^bResidues 23−140, excluding disordered N-terminal residues 1−22 and loop residues 66−79.