TABLE 1.
Summary of crystallographic statistics
| AMP-PNP·Mg2+·APS | APS·sulfate | |
|---|---|---|
| Crystal | ||
| Space group | C2 | I23 |
| Cell dimensions | a = 136.9 Å, b = 109.7 Å, c = 100.8 Å; β = 90.7° | a = b = c = 140.8 Å |
| Data collection | ||
| Wavelength (Å) | 0.979 | 0.979 |
| Resolution range (Å) (highest shell resolution) | 40.4–2.79 (2.84–2.79) | 31.5–1.88 (1.91–1.88) |
| Reflections (total/unique) | 130,683/37,195 | 810,057/37,779 |
| Completeness (%) (highest shell) | 99.9 (99.8) | 100 (100) |
| 〈I/σ〉 (highest shell) | 14.8 (2.0) | 50.0 (5.0) |
| Rsym (%) (highest shell) | 17.7 (82.3) | 7.8 (84.9) |
| Model and Refinement | ||
| Rcryst/Rfree | 16.4/21.8 | 15.5/17.6 |
| No. of protein atoms | 8,135 | 2,791 |
| No. of water molecules | 88 | 557 |
| No. of ligand atoms | 365 | 82 |
| r.m.s.d., bond lengths (Å) | 0.010 | 0.006 |
| r.m.s.d., bond angles (°) | 1.235 | 1.038 |
| Avg B-factor (Å2): protein, waters, ligands | 55.0, 45.1, 59.1 | 23.1, 37.1, 22.9 |
| Stereochemistry (%): favored, allowed, outliers | 97.4, 2.6, 0 | 98.3, 1.7, 0 |