Table 1.
Summary of determination and refinement statistics for the free and (UG)3-bound forms of CUG-BP1
| Free CUG-BP1 | CUG–BP1 RRM– (UG)3 complex |
||
|---|---|---|---|
| RRM | RNA | ||
| NMR constraints | |||
| Distance restraints | |||
| Total NOEs | 1760 | 1419 | 40 |
| Intra-residue | 473 | 408 | 31 |
| Inter-residue | |||
| Sequential (|i−j| = 1) | 394 | 320 | 9 |
| Medium-range (1 < |i−j| < 5) | 277 | 218 | |
| Long-range (|i−j| ≥ 5) | 652 | 473 | |
| Hydrogen bond restraintsa | 15 | 23 | |
| Protein–RNA intermolecular | 90 | ||
| Dihedral angle restraints | |||
| ϕ and ψ | 98b | 24c | |
| χ angle | 35 | 38 | |
| Sugar puckering | 4 | ||
| Structure statistics (40 structures) | |||
| CYANA target function (Å2) | 0.38 ± 0.02 | 0.44 ± 0.02 | |
| Residual NOE violations | |||
| Number >0.10 Å | 1 | 1 | |
| Maximum (Å) | 0.11 | 0.10 | |
| Residual dihedral angle violations | |||
| Number >5.0° | 0 | 0 | |
| Maximum (°) | 3.68 | 3.53 | |
| Energies of AMBER calculation (kcal/mol) | |||
| Mean AMBER energy | −3067.36 | −4285.54 | |
| Mean restraint violation energy | 3.851 | 5.055 | |
| Ramachandran plot statistics (%) | |||
| Residues in most favored regions | 86.6 | 85.4 | |
| Residues in additionally allowed regions | 12.6 | 13.2 | |
| Residues in generously allowed regions | 0.4 | 1.1 | |
| Residues in disallowed regions | 0.5 | 0.3 | |
| Average R.M.S.D. to mean structure (Å) | |||
| Protein backboned | 0.296 | 0.312 | |
| Protein heavy atomsd | 0.818 | 0.734 | |
| RNA heavy atomsd | 0.841 | ||
| Complex heavy atomsd | 0.814 | ||
aOnly used in CYANA calculation.
bFrom TALOS (41).
cFrom HNHA experiment.
dFor the calculated residues, the protein was Ala390–Phe433 and Phe444–Arg478, and the RNA was U1–G6.