Table 1.
Crystallographic data collection and refinement statistics.
| OCPA-1 | OCPA-2 | Unbound | OCPA-soaked | Unbound-oxidised | DNA complex | |
|---|---|---|---|---|---|---|
| Space group | P21 | P21 | P212121 | P212121 | P21 | P6222 |
| Unit cell (Å) | a = 56.1 | a = 56.7 | a = 42.9 | a = 42.5 | a = 79.4 | a = 100.6 |
| b = 117.2 | b = 118.4 | b = 86.8 | b = 86.5 | b = 64.7 | c = 149.7 | |
| c = 84.9 | c = 87.5 | c = 124.4 | c = 125.2 | c = 148.4 | ||
| β = 94.7 | β = 95.7 | β = 105.3 | ||||
| Resolution (Å) | 1.8 | 2.0 | 2.0 | 2.0 | 3.2 | 1.8 |
| Total reflections | 226 615 | 241 727 | 106 603 | 128 807 | 43 490 | 249 774 |
| Unique reflections | 99 029 | 75 930 | 28 123 | 29 866 | 19 900 | 35 026 |
| Completeness percentage | 97.8 (99.4) | 98.0 (97.5) | 81.5 (85.8) | 94.8 (84.1) | 82.0 (84.3) | 96.7 (96.8) |
| Redundancy | 2.3 (2.2) | 3.2 (3.2) | 3.8 (3.8) | 4.3 (3.6) | 2.2 (2.2) | 7.1 (7.3) |
| Rmerge | 7.4 (37.7) | 5.4 (27.1) | 12.8 (50.8) | 10.0 (54.6) | 16.5 (57.4) | 11.1 (35.4) |
| I/sigI | 7.5 (2.0) | 13.7 (3.6) | 9.6 (2.4) | 11.3 (2.7) | 7.3 (1.9) | 13.5 (3.7) |
| Rwork | 18.2 | 19.3 | 21.3 | 18.9 | 25.8 | 21.7 |
| Rfree | 22.7 | 23.8 | 25.9 | 23.1 | 31.7 | 25.0 |
| RMSD angle (°) | 1.87 | 1.92 | 1.73 | 1.89 | 2.39 | 2.37 |
| RMSD length (Å) | 0.021 | 0.023 | 0.021 | 0.025 | 0.024 | 0.021 |
| Overall B (Å2) | 28.7 | 32.3 | 35.8 | 31.2 | 80.2 | 58.3 |
| Water B (Å2) | 37.9 | 44.8 | 35.9 | 40.7 | NA | 49.6 |
| OCPA B (Å2) | 21.6 | 48.9 | NA | 23.2 | NA | 23.0 |
| PO4 B (Å2) | 47.2 | NA | NA | NA | NA | NA |
| DNA B (Å2) | NA | NA | NA | NA | NA | 84.7 |
NA, not applicable.