Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| GA(CGA)5 | (CGA)5TGA | |
|---|---|---|
| PDB code | 7sb8 | 7t6y |
| Sequence | d(GACGACGACGACGACGA) | d(CGACGACGACGACGATGA) |
| Data collection | ||
| Wavelength (Å) | 0.979 | 0.979 |
| Space group | P1211 | C121 |
| a, b, c (Å) | 19.68, 30.42, 180.82 | 84.50, 32.35, 32.26 |
| α, β, γ (°) | 90, 90.4, 90 | 90, 91.03, 90 |
| Resolution range (Å) | 90.41–1.32 (1.36–1.32) | 32.25–2.30 (2.38–2.30) |
| Multiplicity | 4.5 (4.4) | 1.8 (1.8) |
| Completeness (%) | 94.7 (84.3) | 87.2 (88.6) |
| 〈I/σ(I)〉 | 9.9 (2.0) | 5.7 (5.0) |
| R p.i.m. † | 0.049 (0.350) | 0.109 (0.288) |
| CC1/2 ‡ | 0.995 (0.820) | 0.940 (0.395) |
| Refinement | ||
| No. of reflections | 48419 (4340) | 3487 (350) |
| R work | 0.171 (0.191) | 0.204 (0.225) |
| R free | 0.214 (0.292) | 0.242 (0.271) |
| No. of atoms | ||
| DNA | 2100 | 740 |
| Ligands | 101 | 10 |
| Solvent | 480 | 119 |
| R.m.s.d., bond lengths (Å) | 0.008 | 0.009 |
| R.m.s.d., bond angles (°) | 0.94 | 1.00 |
| Average B factor (Å2) | ||
| Overall | 18.69 | 13.22 |
| DNA | 16.06 | 12.47 |
| Ligands | 33.81 | 14.80 |
| Solvent | 27.01 | 17.97 |
†
Precision-indicating merging R factor (Weiss & Hilgenfeld, 1997 ▸). R
p.i.m. =
, where Ii
(hkl) is the ith observation of reflection hkl.
‡
Correlation coefficient between reflection intensities from the data set randomly split into two halves.