Table 1.
Crystallographic statistics for SOD1-bound ebselen and ebsulphur structures
| wtSOD1-ebselen | wtSOD1-ebsulphur | |
|---|---|---|
| Data collection | ||
| Space group | P 21 | P 21 |
| Cell dimensions | ||
| a, b, c (Å) | 38.10, 67.84, 51.04 | 38.05, 67.96, 51.18 |
| α, β, γ (°) | 90.00, 106.35, 90.00 | 90.00, 106.73, 90.00 |
| Resolution (Å) | 49.01–1.50 (1.52–1.50)a | 67.84–1.30 (1.33–1.30)a |
| R merge | 11.7 (59.4) | 6.4 (56.6) |
| I/ σI | 5.9 (1.5) | 7.1 (1.4) |
| CC1/2 (%) | 0.991 (0.494) | 0.991 (0.429) |
| Completeness (%) | 99.9 (99.5) | 98.8 (97.7) |
| Redundancy | 3.1 (3.1) | 3 (2.8) |
| Refinement | ||
| No. reflections | 39,891 | 60,537 |
| Rwork/Rfree | 16.05/21.24 | 14.53/18.10 |
| No. atoms | ||
| Protein | 2241 | 2274 |
| Ligand/ion | 46 | 46 |
| Water | 309 | 311 |
| B-factors | ||
| Protein | 12.35 | 15.45 |
| Ligand/ion | 10.32 | 15.47 |
| Water | 29.27 | 35.38 |
| R.M.S. deviations | ||
| Bond lengths (Å) | 0.013 | 0.015 |
| Bond angles (°) | 1.607 | 1.683 |
| PDB code | 5O40 | 5O3Y |
aValues in parentheses are for the highest-resolution shell