Table 1. X-ray data collection and refinement statistics.
| Crystal | HipAB:DNA crystal form 1 | HipAB:DNA crystal form 2 | HipA:AMPPNP:Mg2+ | HipB Dataset 1 | HipB Dataset 2 |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P212121 | P21 | P212121 | C2221 | C2221 |
| a, b, c (Å) | 57.8, 122.5, 189.9 | 72.2, 57.3, 171.4 | 60.7, 75.8, 110.3 | 53.5, 72.9, 86.9 | 53.6, 71.6, 85.8 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 95.8, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 49.4–3.4 (3.5–3.4) | 47.6–3.8 (3.9–3.8) | 44.6–1.8 (1.9–1.8) | 43.1–1.85 (1.95–1.85) | 38.36–2.35(2.43–2.35) |
| Rmeasa | 0.260 (1.112) | 0.281 (1.051) | 0.115 (0.911) | 0.074 (0.761) | 0.147 (0.935) |
| CC(1/2) | 0.989 (0.673) | 0.983 (0.538) | 0.999 (0.904) | 0.998 (0.742) | 0.995 (0.744) |
| I/σ(I) | 6.78 (1.81) | 4.40 (1.21) | 19.96 (3.17) | 11.66 (1.68) | 11.21 (2.15) |
| Completeness (%) | 98.93 (92.72) | 97.03 (84.10) | 99.43 (95.29) | 99.46 (99.20) | 99.71 (97.55) |
| Multiplicity | 6.5 (6.4) | 3.4 (2.9) | 13.1 (12.5) | 4.5 (4.4) | 6.3 (6.3) |
| Wilson B-factor (Å2) | 75.5 | 93.1 | 21.3 | 31.0 | 40.1 |
| Refinement | |||||
| Total reflections | 124924 (11122) | 46748 (3379) | 592535 (53603) | 67170 (6306) | 45147 (4242) |
| Unique reflections | 19211 (1732) | 13858 (1164) | 45100 (4273) | 14778 (1440) | 7125 (676) |
| Rwork/Rfree | 0.256/0.315 | 0.236/0.306 | 0.156/0.175 | 0.186/0.216 | 0.204/0.223 |
| Number of atoms: | |||||
| Protein | 8805 | 8763 | 3466 | 1019 | 1070 |
| Ligand or ion | - | - | 34 | ||
| Water | 486 | 123 | 39 | ||
| Average ADP (Å2) | 46.4 | 80.3 | 27.2 | 33.9 | 49.2 |
| Protein ADP (Å2) | 46.4 | 80.3 | 26.4 | 33.2 | 49.2 |
| Ligand ADP (Å2) | - | - | 11.6 | ||
| Water ADP (Å2) | 33.8 | 39.5 | 47.6 | ||
| Ramachandran Plot | |||||
| Favored/Allowed (%) | 98/2 | 97/3 | 98/2 | 99/1 | 99/1 |
| Root-mean-square deviations: | |||||
| Bond lengths (Å) | 0.003 | 0.005 | 0.005 | 0.004 | 0.004 |
| Bond angles (°) | 0.80 | 0.95 | 0.95 | 0.68 | 0.88 |
aRmeas = ∑h√nh/(nh−1) ∑h∑i|I(h,i)−I(h)>| / ∑h∑iI(h,i), where nh is the multiplicity, I(h,i) is the intensity of the ith measurement of reflection h, and I(h)> is the average value over multiple measurements. Statistics for the highest resolution shell are shown in parentheses.