Table 1.
Data collection and refinement statistics
| TRBD–CR4/5 (Native) | TRBD–CR4/5 (Hg-SAD) | |
|---|---|---|
| Data collection | ||
| Space group | P 6222 | P 6222 |
| Cell dimensions | ||
| a, b, c (Å) | 118.1, 118.1, 358.0 | 117.7, 117.7, 354.7 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 120.0 |
| Resolution (Å) | 3.00 (3.11–3.00)a | 3.30 (3.42–3.30) |
| Rmerge | 0.096 (0.568) | 0.113 (0.800) |
| I / σI | 30.3 (3.9) | 33.3 (3.0) |
| Completeness (%) | 99.9 (100.0) | 94.7 (94.3) |
| Redundancy | 8.2 (8.4) | 13.3 (13.8) |
| Refinement | ||
| Resolution (Å) | 41.97–3.00 | |
| No. of reflections | 30,523 | |
| Rwork / Rfree (%) | 22.1 / 26.1 | |
| No. of atoms | ||
| TRBD | 3,849 | |
| CR4/5 | 2,000 | |
| Sulfate | 60 | |
| Water | 31 | |
| B factors (Å2) | ||
| TRBD | 77.06 | |
| CR4/5 | 148.03 | |
| Sulfate | 101.64 | |
| Water | 66.54 | |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | |
| Bond angles (°) | 1.018 | |
a
Values in parentheses are for highest-resolution shell. Three crystals were used for the native data set, and one crystal was used for the SAD data set on the mercury derivative (Hg-SAD).