TABLE 2.
Data collection and refinement statistics
| C57S |
||||
|---|---|---|---|---|
| apo | As isolated |
|||
| Copper edge | Zinc edge | |||
| Data collection | ||||
| Space group | P212121 | P212121 | P212121 | P212121 |
| Cell dimensions | ||||
| a, b, c (Å) | 39.9, 56.0, 105.5 | 74.5, 163.9, 174.1 | 74.5, 164.0, 174.4 | 74.5, 164.1, 174.3 |
| Wavelength | 1.5418 | 1.0332 | 1.3779 | 1.2828 |
| Resolution (Å) | 50-2.6 | 30-2.2 | 50-2.8 | 50-2.8 |
| Rsyma | 0.119 (0.576) | 0.064 (0.482) | 0.119 (0.510) | 0.120 (0.512) |
| I/σI | 17.0 (3.6) | 25.6 (2.9) | 17.9 (3.9) | 13.4 (3.5) |
| Completeness (%) | 100 (100) | 99.3 (95.4) | 100 (100) | 100 (100) |
| Redundancy | 7.0 (7.0) | 6.1 (4.4) | 5.7 (5.6) | 5.5 (5.1) |
| Wilson B value | 33.9 | 32.9 | 30.8 | 31.7 |
| Refinement | ||||
| Resolution (Å) | 38.4-2.6 | 29.8-2.2 | ||
| No. reflections | 7,738 | 106,830 | ||
| Rwork/Rfree | 0.189/0.245 | 0.211/0.262 | ||
| No. atoms | ||||
| Protein | 1,831 | 13,315 | ||
| Metals | - | 24 Zn2+ | ||
| Ligand | 5 (1 SO42 −) | 70 (14 SO42 −) | ||
| Solvent | 42 | 1094 | ||
| B-factors | ||||
| Protein | 29.4 | 31.6 | ||
| Metals | 29.6 (24 Zn2+) | |||
| Ligand | 44.9 (1 SO42 −) | 35.9 (14 SO42 −) | ||
| Solvent | 29.0 | 28.9 | ||
| Root mean square deviations | ||||
| Bond lengths (Å) | 0.010 | 0.008 | ||
| Bond angles (°) | 1.219 | 1.154 | ||
a The values in parentheses are for the highest resolution shell.