Table 1.
NMR and refinement statistics for the HBV HPRE stem-loop α structure (HSLAap)
NMR distance and dihedral constraints | ||
Distance constraints | 529 | |
Hydrogen bond constraints | 48 | |
Total dihedral angle restraints | 207 | |
Structure statistics | ||
Violations | ||
Target function (Å2) | 0.260 (0.00378) | |
Distance constraints > 0.1 Å | 3.87 (0.96) | |
Max. distance constraint violation (Å) | 0.18 (0.02) | |
Dihedral angle constraints | 0 (0) | |
Max. dihedral angle violation (°) | 1.71 (0.07) | |
AMBER physical energies (kcal/mol) | −161.68 (8.76) | |
Deviations from idealized geometry | ||
Bond lengths (Å) | 0.0047 (0.00006) | |
Bond angles (°) | 1.4115 (0.01533) | |
Mean global r.m.s.d. (Å) | ||
Heavy atoms | 1.22 (0.40) | |
Pentaloop (residues 9–15) | 0.74 (0.25) |