Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Native | Mercury derivative | |
|---|---|---|
| Data collection | ||
| X-ray source | PF-AR NE3A | PF-AR NE3A |
| Wavelength (Å) | 1.0000 | 1.0085 |
| Space group | P41212 | P41212 |
| a, b, c (Å) | 48.1, 48.1, 142.7 | 48.3, 48.3, 142.8 |
| Resolution (Å) | 1.3 (1.32–1.30) | 1.6 (1.63–1.60) |
| R merge (%) | 9.2 (54.0) | 10.1 (97.4) |
| 〈I/σ(I)〉 | 41.6 (4.5) | 32.3 (2.7) |
| Completeness (%) | 90.7 (91.3) | 99.7 (100.0) |
| Multiplicity | 7.2 (7.2) | 7.0 (6.9) |
| Refinement | ||
| Resolution (Å) | 28.67–1.30 | |
| No. of reflections | 36472 | |
| R work/R free (%) | 21.2/24.0 | |
| No. of atoms | ||
| Protein | 1474 | |
| Water | 129 | |
| B factors (Å2) | ||
| Protein | 18.5 | |
| Water | 26.9 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.014 | |
| Bond angles (°) | 1.91 | |
| Ramachandran plot | ||
| Favoured (%) | 99.3 | |
| Allowed (%) | 0.7 | |
| Outliers (%) | 0.0 | |