Table 2. rMD Restraints and Statistical Analysis of rMD Converged Structures of the DNA−Peptide Conjugate.
| total restraints for rMD calculation | 730 |
| experimental NOE distance restraints | 447 |
| intraresidue NOE restraints | 258 |
| interresidue NOE restraints | 189 |
| NOEs between DNTP, tether, and AAa | 34 |
| estimated NOE restraints of amide protons | 31 |
| empirical base pair restraints | 52 |
| empirical torsion angle restraints | 200 |
| backbone torsion angle restraints | 100 |
| sugar torsion angle restraints | 100 |
| structure statisticsb | |
| NMR R-factor (R1x) (×10−2) | 6.61 |
| intraresidue NOEs | 5.77 |
| interresidue NOEs | 7.98 |
| rmsd of refined structures | 0.59 |
| rmsd without K28 and K29 | 0.48 |
a
DNT means nucleotides; AA means amino acids.
b
Mixing time used to calculate R1x was 250 ms. R1x = ∑∣(a0)i1/6 − (ac)i1/6∣/∣(a0)i1/6∣, where (a0) and (ac) are the intensities of observed (nonzero) and calculated NOE cross-peaks, respectively.