Table 1.
Diffraction data and refinement
| Data collection | |
|---|---|
| Space group | C2 |
| Bragg spacings (Å) | 25–2.9 (3.0−2.9) |
| Total observations | 85,886 |
| Unique reflections | 25,282 (2,494) |
| Completeness (%) | 98.6 (97.7) |
| Average l/σ(/) | 12.4(3.4) |
| Rsym (%)* | 6.9 (38.8) |
| Refinement (25−2.9 Å, |F| > 0) | |
| Reflections (work/test) | 24,020/1,262 |
| Rwork (%)† | 21.9 (29.7) |
| Rfree (%)† | 25.9 (35.6) |
| Average B-factors (Å2) | 56.3 |
| r.m.s.d. | |
| Bonds (Å) | 0.010 |
| Angles (°) | 1.427 |
| B-factors (Å2) | |
| Main-chain bonds/angles | 1.95/2.88 |
| Side-chain bonds/angles | 2.90/4.23 |
Values in parentheses indicate the corresponding statistics in the highest-resolution shell.
*
Rsym =(Σ|lh − 〈lh〉|)/Σlh, where 〈lh〉 is the average intensity over symmetry equivalent
†
Rwork = ΣIIFol − |Fc||/Σ|Fo|. Rfree is equivalent to RWork, but calculated for a randomly chosen 5% of reflections, which were omitted from the refinement process.