Table 2.

NMR and Refinement Statistics for the 20 MRH3 W409A Conformers

experimental constraints
distance constraints
long-range (|i – j| > 5)	598
medium-range (1 < |i – j| ≤ 5)	194
sequential (|i – j| = 1)	365
intraresidue (i = j)	297
total	1454
dihedral angle constraints (ϕ and ψ)	99
average atomic rmsd from the mean structure (Å) (residues 365–409, 412–449)
backbone (Cα, C′, N)	0.47 ± 0.06
heavy atoms	0.89 ± 0.06
deviations from idealized covalent geometry
bond lengths (Å)	0.019
torsion angles (deg)	1.4
constraint violations
no. of NOE distances >0.3 Å	0.00 ± 0.00
NOE distance rmsd (Å)	0.016 ± 0.008
no. of torsion angle violations >5°	0.00 ± 0.00
torsion angle violation rmsd (deg)	0.588 ± 0.086
WHATCHECK quality indicators
Z-score	−0.37 ± 0.27
rms Z-score
bond lengths	0.80 ± 0.03
bond angles	0.69 ± 0.02
bumps	0.00 ± 0.00
Lennard-Jones energy (kJ mol−1)	−2,230 ± 48
Ramachandran statistics (% of all residues)
most favored	76.2 ± 2.6
additionally allowed	18.0 ± 2.6
generously allowed	1.5 ± 1.2
disallowed	4.3 ± 1.5