Table 1. Data-collection and refinement statistics.
| Fe(III)-h3HAO | Zn(II)-h3HAO | |
|---|---|---|
| PDB code | 5tk5 | 5tkq |
| Data collection | ||
| Wavelength (Å) | 1.5498 | 1.12709 |
| Space group | P6522 | P6522 |
| Unit-cell parameters (Å) | a = 57.08, b = 57.08, c = 415.87 | a = 57.34, b = 57.34, c = 417.10 |
| Resolution (Å) | 38.0–1.88 | 38.15–1.75 |
| Unique reflections | 34383 | 42900 |
| Completeness (%) | 99.2 (87.2) | 99.7 (100) |
| Multiplicity | 32.9 (15.6) | 10.1 (10.0) |
| 〈I/σ(I)〉 | 8.8 (1.8) | 11.7 (0.4) |
| R p.i.m. | 0.084 (1.220) | 0.099 (2.061) |
| CC1/2 | 0.982 (0.063) | 0.995 (0.126) |
| Wilson B factor (Å2) | 19.9 | 23.8 |
| Refinement | ||
| R work (%) | 20.3 | 20.2 |
| R free (%) | 21.8 | 22.4 |
| No. of non-H atoms | ||
| Protein | 2225 | 2234 |
| Waters | 173 | 170 |
| Ligand | 1 | 1 |
| Sulfate | 15 | 25 |
| Average B factor (Å2) | 20.7 | 28.2 |
| R.m.s. deviations | ||
| Bonds (Å) | 0.01 | 0.01 |
| Angles (°) | 1.1 | 1.0 |
| Ramachandran favored (%) | 97.5 | 97.9 |
| Ramachandran outliers (%) | 0 | 0 |