TABLE 1.

Structural statistics

Structural constraintsa
Protein, zinc-bound
Sequential NOEs	260
Medium-range NOEs (2 ≤ |i − j| ≤ 4)	81
Long-range NOEs (|i − j| > 4)	313
Hydrogen bonds	38
Torsion (φ) angles by TALOS+b	24
Torsion (ψ) angles by TALOS+b	24
RDC	58
Theoreticalc	14
DNA
Intranucleoside NOEsd	93
Sequential NOEs	122
Interstrand NOEs	32
RDC	5
Theoreticale	194
Protein·DNA
NOEs	69
Total	1327
Characteristics of 20 selected structures
r.m.s.d.f from constraints
Distances (Å)	0.013 ± 0.001
Torsion angles	0.13 ± 0.03º
van der Waals energy (kcal/mol)g	50.3 ± 4.1
r.m.s.d. from ideal geometry
Bond lengths (Å)	0.0018 ± 0.0001
Bond angles	0.407 ± 0.013º
Improper angles	0.29 ± 0.05º
Average r.m.s.d. to mean structure (Å)h
Non-hydrogen atoms in complex	1.08 ± 0.12
Non-hydrogen atoms in protein	0.95 ± 0.08
Backbone N, Cα, and C atoms in protein	0.46 ± 0.10
Non-hydrogen atoms in DNA	0.77 ± 0.21
Ramachandran plot for proteini
Most favored region (%)	84.6
Additionally allowed region (%)	14.6
Generously allowed region (%)	0.8
Disallowed region (%)	0.1

^a Constraints used in the final calculation (see supplemental “Materials”).

^b Ref. 39.

^c Distance, angle, and planarity restraints applied for zinc ions and coordinating atoms (see supplemental “Materials”).

^d NOEs between base and sugar protons.

^e Distance, dihedral angle, and planarity restraints for DNA base pairs and backbone (see supplemental “Materials”).

^f r.m.s.d., root mean square deviation.

^g Value for the repel function in the CNS package (25).

^h Values calculated with Tyr-412–His-465 of the protein and/or C4–C11/G4′–G11′ of DNA.

ⁱ Values calculated with Tyr-412–His-465.