Table 1. Data collection and refinement statistics*.
| F306C | F306C+NO2 | |
|---|---|---|
| Data collection | ||
| Space group | R3 | R3 |
| Cell dimensions | ||
| a, b, c (Å) | 89.9, 89.9, 289.5 | 89.6, 89.6, 144.0 |
| α,β,γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 50–1.69 (1.79–1.69) | 40–1.75 (1.84–1.75) |
| Rmerge | 7.0 (80.0) | 8.6 (66.8) |
| I/σI | 11 (2) | 10 (2) |
| Completeness (%) | 100 (99) | 99.9 (100.0) |
| Redundancy | 5 (5) | 4.5 (4.5) |
| Refinement | ||
| Resolution (Å) | 46.5–1.7 | 40–1.75 |
| No. of reflections | 97,508 | 43,456 |
| Rwork/Rfree | 18.7 (22.4) | 17.9 (21.0) |
| No. of atoms | 5,850 | 2,959 |
| Protein | 5,074 | 2,617 |
| Ligand/ion | 36 | 19 |
| Water | 740 | 323 |
| B-factors | ||
| Protein | 24.6 | 28.64 |
| Cu | 20 | 23.5 |
| Zn | 30 | 41 |
| MES | 47 | |
| NO2 | 40 | |
| PEG | 54 | |
| Water | 35.2 | 37.8 |
| R.m.s.d. | ||
| Bond lengths (Å) | 0.015 | 0.012 |
| Bond angles (°) | 1.616 | 1.542 |
| PDB access codes | 4csp | 4csz |
NO2, nitrite; r.m.s.d., root mean square deviation.
*(F306C -no Ramachandran outliers, for 660 residues 97.92% favoured 2.08% allowed; F306C+NO2—no Ramachandran outliers, for 331 residues 96.78% favoured, 3.22% allowed).