TABLE 1.

Statistics for the ensemble of 10 structures calculated for SvtR

Constraints per monomer (residues 11–56)
Unambiguous restraints	1233
Ambiguous distance restraints	803
Total number of distance restraintsa	2036
Intra-residue |j-i| = 0	537
Sequential |j-i| = 1	404
Medium range 2 ≤ |j-i| < 4	370
Long range |j-i| ≥ 4	227
Inter-monomer	498
Backbone dihedral ϕ angle restraints	30
Total number of hydrogen bonds	27
Inter-monomer hydrogen bonds	4
Residual distance constraint violations
Number ≥ 0.3 Å	0
Number ≥ 0.1 Å	50 ± 2
Root mean square deviation from NOEs (Å)	0.0205 ± 0.0001
Residual dihedral angle constraint violations
Number ≥ 5.0°	4
Root mean square deviation from dihedrals (°)	10.3 ± 0.0001
Energies (kcal/mol)
Total	−2870 ± 53
Van der Waals	−276 ± 9
Electrostatic	−3572 ± 87
Mean of pairwise root mean square deviation (Å) (13–56)b
Backbone atoms N, Ca, and C′	0.24 ± 0.06
Heavy atoms	0.72 ± 0.07
Ensemble Ramachandran plot (13–56)b
Residues in most favored regions	86.3%
Additionally allowed	12.4%
Generously allowed	1.2%
Structure Z scores (13–56)b
Second generation packing quality	3.9 ± 0.2
Ramachandran plot appearance	−4.4 ± 0.4
Chi1/Chi2 rotamer normality	−2.3 ± 0.2
Backbone conformation	−5.5 ± 1.2
Unsatisfied H-bond donors per dimerb	1.2
Unsatisfied H-bond acceptors per dimerb	0
Bumps per dimer (13–56)b	12.1

^a Distance constraints used for structure calculations, which excluded fixed intra-residue distances.

^b Values for the structured region (between residues 13 and 56).