TABLE 1.
Crystallographic data collection and refinement statistics.
| Unbound (3K8E) | Liganded (3K8D) | |
|---|---|---|
| Space group | C2 | P31 |
| Unit cell | a = 124.47 b = 77.18 c = 143.63 β = 90.03 Å | a = b = 94.77 c = 153.14 Å |
| Resolution | 2.5 Å (47.0 Å) | 1.9 Å (45.3 Å) |
| Highest resolution shell | 2.57–2.51 Å | 1.92–1.90 Å |
| Total reflections | 171,980 | 634,356 |
| Unique reflections | 46,074 | 120,795 |
| Completeness | 97.8% (97.0%) | 99.7% (99.1%) |
| Redundancy | 3.7 (3.8) | 5.3 (4.9) |
| Rmerge | 6.0 (34.6) | 7.9 (33.0) |
| I/σI | 16.03 (4.97) | 16.0 (5.3) |
| Rwork | 19.9 | 17.3 |
| Rfree | 23.4 | 20.0 |
| r.m.s.d.a angle | 1.317° | 1.109° |
| r.m.s.d. length | 0.077 Å | 0.007 Å |
| Overall B | 54.9 Å2 | 27.1 Å2 |
| HOH B | 54.0 Å2 | 44.2 Å2 |
| CTP B (Å2) | 17.7 Å2 | |
| Kdo B (Å2) | 18.7 Å2 | |
| Mg-B (Å2) | 13.0 Å2 |
a r.m.s.d., root mean square deviation.