Table 1. SF-ROX data-processing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| SF-ROXOX | SF-ROXNIT | SF-ROXRED | |
|---|---|---|---|
| No. of crystals | 75 | 62 | 33 |
| Images collected | 1867 | 1257 | 581 |
| Images merged | 1377 | 1039 | 410 |
| Data collection | |||
| Space group | P213 | P213 | P213 |
| a = b = c (Å) | 94.95 | 94.92 | 94.61 |
| α = β = γ (°) | 90 | 90 | 90 |
| Resolution (Å) | 54.82–1.50 (1.54–1.50) | 54.80–1.50 (1.54–1.50) | 54.62–1.60 (1.64–1.60) |
| R split † (%) | 11.5 (90.4) | 10.6 (85.3) | 15.8 (70.8) |
| 〈I/σ(I)〉 | 6.3 (2.0) | 6.6 (2.3) | 5.4 (2.7) |
| CC1/2 ‡ | 0.980 (0.157) | 0.984 (0.288) | 0.957 (0.384) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 100.0 (100.0) |
| Multiplicity | 220.9 (77.2) | 154.7 (50.8) | 66.1 (44.3) |
| Wilson B factor (Å2) | 14.9 | 14.5 | 17.5 |
| Refinement | |||
| No. of unique reflections | 45883 (2276) | 45846 (2275) | 37489 (1858) |
| R work/R free (%) | 14.4/17.7 | 14.3/17.1 | 16.7/19.9 |
| No. of atoms | |||
| Protein | 2608 | 2595 | 2580 |
| Ligand/ion | 37 | 34 | 59 |
| Water | 425 | 418 | 279 |
| B factors (Å2) | |||
| Protein | 18.9 | 18.7 | 21.9 |
| Cu | 16.5 | 16.2 | 19.5 |
| SO4 2− | 33.2 | 41.5 | |
| NO2 − | 18.5 | ||
| Malonate | 37.2 | 30.1 | |
| Water | 30.0 | 30.0 | 32.7 |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.013 | 0.013 | 0.015 |
| Bond angles (°) | 1.612 | 1.594 | 1.534 |
| PDB code | 6gsq | 6gt0 | 6gt2 |