Table 2. Data collection and refinement statistics.
| Data collection | Native 1 | Native 2 | 4 wavelength MAD | |||
|---|---|---|---|---|---|---|
| Space group | P21 | C2 | C2 | |||
| Cell dimensions | ||||||
| a, b, c (Å) | 35.7, 81.3, 112.8 | 139.3, 43.1, 60.4 | 138.8, 43.1, 60.2 | |||
| α, β, γ (deg) | 90, 98.9, 90 | 90, 100.6, 90 | 90, 100.7, 90 | |||
| Peak | Inflection | High energy remote | Low energy remote | |||
| Wavelength (Å) | 0.872 | 0.933 | 0.9776 | 0.9782 | 0.9747 | 0.960 |
| Resolution (Å) | 20.0–2.9 (3.0–2.9)a | 34.7–2.6 (2.74–2.6) | 20.0–2.7 (2.9–2.7) | 20.0–2.7 (2.9–2.7) | 20.0–2.7 (2.8–2.7) | 20.0–2.7 (2.85–2.7) |
| Rmerge (%) | 12.0 (62.0) | 6.0 (47.0) | 7.2 (26.8) | 7.1 (27.5) | 6.8 (27.5) | 7.2 (29.6) |
| I/σI | 9.9 (2.6) | 26.7 (4.8) | 20.8 (5.9) | 20.7 (5.7) | 21.8 (5.8) | 21.3 (5.6) |
| Completeness (%) | 97.4 (96.2) | 99.4 (99.1) | 99.6 (98.8) | 99.4 (97.7) | 99.0 (95.0) | 99.4 (97.7) |
| Redundancy | 2.7 (2.6) | 7.5 (7.6) | 7.3 (6.7) | 7.3 (6.8) | 7.3 (6.8) | 7.3 (6.9) |
| Refinement | ||||||
| Resolution (Å) | 20.0–2.6 | |||||
| Unique reflections | 10450 | |||||
| Rwork/Rfree | 20.8/25.9 | |||||
| No. of atoms | ||||||
| Protein | 2247 | |||||
| Ligandb | 16 | |||||
| Water | 9 | |||||
| R.m.s. deviations | ||||||
| Bond lengths (Å) | 0.012 | |||||
| Bond angles (deg) | 1.33 | |||||
| Ramachandran plot (%) | ||||||
| Favoured | 94.2 | |||||
| Allowed | 5.8 | |||||
| Disallowed | 0 | |||||
| Each data set was collected from a single crystal. | ||||||
| aValues in parentheses are for the highest resolution shell. | ||||||
| bEthylene glycol. | ||||||