TABLE 1.
Structural statistics for D5-PL
| With RDC | Without RDC | |
|---|---|---|
| A. Restraints for structure calculations | ||
| No. of structures | ||
| Accepted | 10 | 30 |
| Calculated | 30 | 100 |
| No. of intraresidue distance restraints | 349 | 349 |
| No. of interresidue distance restraints | 200 | 200 |
| No. of dihedral restraints | 304 | 304 |
| No. of hydrogen-bond restraints | 60 | 60 |
| No. of dipolar coupling restraints | 37 | 0 |
| B. Average RMS deviation of experimental data | ||
| Average RMS deviation of distance (Å) | 0.019 | 0.018 |
| Average RMS deviation for dihedral angle (L) | 0.676 | 0.528 |
| Average RMS deviation for RDC (Hz) | 2.5 | 0 |
| C. Average RMS deviation from idealized geometry | ||
| Bonds (Å) | 0.017 | 0.018 |
| Angles (L) | 0.628 | 0.659 |
| Improper(L) | 0.344 | 0.330 |
| D. Violations | ||
| NOE violations >0.2 A ° | 0 | 0 |
| Dihedral violations >5L | 0 | 0 |
| E. Heavy atoms average RMS deviation from the mean structure and (RMS pairwise difference between structures) (Å) | ||
| Overall | 0.65 ± 0.13 (0.97 ± 0.20) | 1.34 ± 0.38 (1.99 ± 0.52) |
| Lower helix (residues 1–8, 27–34) | 0.43 ± 0.07 (0.64 ± 0.14) | 0.72 ± 0.13 (1.07 ± 0.27) |
| Upper helix (residues 10–14, 19–23) | 0.33 ± 0.07 (0.49 ± 0.11) | 0.63 ± 0.16 (0.93 ± 0.22) |
| Tetraloop (residues 15–18) | 0.34 ± 0.07 (0.51 ± 0.18) | 0.47 ± 0.08 (0.70 ± 0.16) |
| Bulge (residues 9, 24, 25, 26) | 1.35 ± 0.16 (2.00 ± 0.34) | 1.42 ± 0.42 (2.12 ± 0.66) |
| Bulge (residues 9, 24, 26) | 0.86 ± 0.07 (1.28 ± 0.34) | 1.42 ± 0.42 (2.12 ± 0.66) |
