Table 1. Data collection and refinement statistics of caZαPKZ/Z-DNA complex.
| Native | |
|---|---|
| Unit cell parameters | |
| Space group | C2 |
| Unit cell | a = 55.37 Å |
| b = 49.47 Å | |
| c = 29.58 Å | |
| β = 97.22º | |
| Data collection | |
| Beamline | BL4A, PAL |
| Resolution range (Å) | 50.0–1.70 (1.73–1.70)a |
| Redundancy | 3.4 (3.0) |
| Completeness (%) | 97.5 (89.9)a |
| Rmerge (%)b | 6.1 (32.5)a |
| I/σ (I) | 43.3 (4.1)a |
| Refinement | |
| Resolution range (Å) | 27.5–1.70 (1.94–1.70) |
| Number of reflections working sets | 8131 (771) |
| Number of reflections test sets | 382 (33) |
| Number of protein atoms | 504 |
| Number of DNA atoms | 139 |
| Number of waters | 70 |
| Number of metal ions (manganese) | 1 |
| Rwork/Rfree (%)c | 17.2/22.6 (19.2/25.6) |
| RMSD bond lengths/angles (Å) | 0.022/2.226 |
| Average B-factor (Å2) | 25.3(protein)/21.9(DNA)/32.7(water) |
| Ramachandran plot (%)d | 100.0/0.0/0.0 |
aThe values in the parentheses of the resolution range, completeness, Rmerge and I/σ(I) correspond to the last shell.
bRmerge(I) = ∑hkl∑j|[I(hkl)j−I(hkl)]|/[∑hklIhkl] is the jth measurement of the intensity of reflection hkl and <I(hkl)> is the averaged intensity.
cR = ∑hkl∥Fobs|−|Fcalc∥/∑hkl|Fobs|, where Rfree is calculated without an s cutoff for a randomly chosen 5% of reflections, which were not used for structure refinement, and Rwork is calculated for the remaining reflections.
dPercentage of residues in favored/allowed/outlier regions calculated by MolProbity (36).