Table 1.
Data collection, refinement and stereochemistry
| Data collection | |
|---|---|
| Resolution (Angstroms) (last shell) | 40.0–3.1 (3.2–3.1) |
| Wavelength (Angstroms) | 0.97920 |
| Space group | C2221 |
| Unit cell dimensions (Angstroms, a, b, c) | 108.2,147.4,139.0 |
| Unit cell angles (deg., α, β, γ) | 90,90,90 |
| I/σ (last shell) | 15.0 (3.8) |
| Rsym (last shell) | 0.103 (0.387) |
| Percentage completeness (last shell) | 99.6 (99.6) |
| No. of reflections | 392 313 |
| No. of unique reflections | 38 518 |
| Redundancy (last shell) | 5.0 (4.6) |
| Selenium phasing | |
| No. of sites | 22,27 |
| Figure of merit | 0.39 |
| Refinement | |
| Resolution (Angstroms) | 36–3.1 |
| No. of reflections | 38 485 |
| No. of working reflections | |
| No. of free reflections (% total) | 3778 (10%) |
| Rwork | 23.4% |
| Rfree | 28.2% |
| Structure and Stereochemistry | |
| No. of atoms | 6677 |
| Protein | 6666 |
| Water | 9 |
| Magnesium | 2 |
| R.m.s.d. bond length (Angstroms) | 0.003 |
| R.m.s.d. bond angles (deg.) | 0.618 |
Rsym = ΣΣj | Ij − 〈I〉 / Σ Ij, where Ij is the intensity of the measurement for reflection j and 〈I〉 is the mean intensity for multiply-recorded reflections.
Rwork,free = Σ||Fobs | - |Fcalc || / |Fobs, where the working and free R-factors are calculated using the working and free reflection sets. The free reflections were held aside during refinement.