Table 1.
Data collection, phasing and refinement statistics
| Native | Se-Met Peak | EMP derivative | |
|---|---|---|---|
| Data collection and phasing statistics | |||
| Space group | P212121 | – | – |
| Cell dimensions (Å) | 48.81, 83.71, 85.52 | 48.88, 82.62, 84.75 | 48.67, 82.48, 84.85 |
| X-ray source | ESRF ID14-1 | ESRF ID14-4 | ESRF ID14-1 |
| Wavelength (Å) | 0.934 | 0.9792 | 0.934 |
| Resolution (Å) | 30–2.8 (2.8–2.95) | 30–3.25 (3.25–3.47) | 30–2.9 (2.9–3.06) |
| Unique reflections | 9,718 | 6,951 | 7,942 |
| Redundancy | 3.7 (2.7) | 3.4 (3.5) | 3.7 (2.8) |
| Completeness (%) | 95.6 (78.5) | 95.6 (95.3) | 99.2 (96.5) |
| I/σ | 9.4 (2.0) | 4.8 (6.6) | 9.3 (2.5) |
| Rsym (%) | 6.9 (37.0) | 6.7 (11.5) | 6.8 (30.5) |
| FOM (acentric) | - | 0.45 | – |
| Refinement statistics | |||
| Rfree (%) | 26.2 | – | – |
| Rworking (%) | 24.2 | – | – |
| φψ most favoured (%) | 81.5 | – | – |
| φψ additionally allowed (%) | 18.5 | – | – |
| Protein residues | 285 | – | – |
| Water molecules | 3 | – | – |
| Ions | 1 Hg | – | – |
Values for the outermost resolution shell are shown in brackets. EMP, ethyl mercuric phosphate; FOM, figure of merit; Rfree, R factor of 5% of the reflections excluded from the refinement.