Table 1.
Data collection and refinement statistics.
| Apo-MGST2 | MGST2-GSH | MGST2-GSO3− | MGST2—3.8 Å | |
|---|---|---|---|---|
| Data collection | ||||
| Space group | P1 | C2221 | C2221 | C2221 |
| Cell dimensions | ||||
| a, b, c (Å) | 54.88, 72.16, 72.69 | 112.28, 152.37, 71.14 | 110.42, 148.87, 70.33 | 109.94, 151.14, 70.25 |
| α, β, γ (°) | 67.9, 86.71, 86.86 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 2.49 (2.58–2.49) | 2.49 (2.58–2.49) | 2.99 (3.10–2.99) | 3.80 (3.93–3.80) |
| Rmerge | 0.188 (1.131) | 0.116 (1.34) | 0.223 (2.139) | 0.423 (2.247) |
| I/σI | 5.31 (0.99) | 11.12 (1.45) | 9.36 (1.11) | 4.64 (1.15) |
| Completeness (%) | 98.29 (96.51) | 99.88 (99.34) | 99.72 (99.23) | 99.42 (99.66) |
| Redundancy | 3.5 (3.6) | 7.5 (7.7) | 9.1 (9.6) | 12.2 (12.4) |
| Refinement | ||||
| Resolution (Å) | 43.33–2.49 | 46.28–2.49 | 45.26–3.0 | 44.45–3.8 |
| No. of reflections | 35,150 | 21,513 | 11,946 | 6009 |
| Rwork/Rfree | 0.2184/0.2670 | 0.2263/0.2744 | 0.2432/0.2814 | 0.3050/0.3368 |
| No. of atoms | ||||
| Protein | 6213 | 3221 | 3197 | 3148 |
| Ligand/ion | 121 | 82 | 69 | — |
| Water | 71 | 46 | — | — |
| B-factors | ||||
| Protein | 49.30 | 59.49 | 91.70 | 142.20 |
| Ligand/ion | 53.50 | 71.58 | 98.00 | — |
| Water | 50.00 | 60.92 | — | — |
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.005 | 0.010 | 0.016 | 0.009 |
| Bond angles (°) | 0.88 | 1.28 | 1.66 | 1.20 |
| PDB ID | 6SSS | 6SSU | 6SSW | 6SSR |
Values in parentheses are for the highest-resolution shell.