Table 1. Crystal and refinement data of four oligonucleotides.
| d(ACCGGCCGGT) | r(GCG)d(TATACGC) | r(GC)d(GTATACGC) | r(G)d(CGTATACGC) | |
|---|---|---|---|---|
| Cell parameters | ||||
| Space Group | P6122 | P212121 | P212121 | P212121 |
| a (Å) | 38.50 | 24.26 | 25.54 | 26.19 |
| b (Å) | 38.50 | 42.67 | 43.72 | 41.94 |
| c (Å) | 77.63 | 49.32 | 45.47 | 43.32 |
| γ (°) | 120 | |||
| Data collection | ||||
| Resolution | 1.6 | 1.4 | 1.7 | 1.7 |
| R-merge | 0.042 | 0.064 | 0.056 | 0.079 |
| R-merge (highest shell) | 0.49 | 0.18 | 0.40 | 0.23 |
| Unique reflections | 4901 | 10 433 | 5929 | 5659 |
| redundancy | 15.2 | 12.1 | 12.6 | 10.1 |
| Refinement statistics | ||||
| Refined model | half duplex | Full duplex | full duplex | full duplex |
| R-factor/R-free (1 > 2.0σ) | 0.229/0.278 | 0.193/0.239 | 0.196/0.269 | 0.194/0.240 |
| # of observables (1 > 2.0σ) | 4874 | 10 217 | 5900 | 5598 |
| R-factor/R-free (1 > 0.0σ) | 0.229/0.279 | 0.195/0.242 | 0.196/0.269 | 0.195/0.243 |
| r.m.s.d. bond length (Å) | 0.008 | 0.011 | 0.008 | 0.007 |
| r.m.s.d. bond angle (deg) | 1.7 | 1.8 | 1.6 | 1.7 |
| cations/duplex | 3 Mg(H2O)6 | 4 Mg (H2O)6 | 1 Mg (H2O)6 | 1 Mg (H2O)6 |
| water (excluding those bound with cation) | 24 | 97 | 45 | 78 |