Table 2.
Data collection and refinement statistics
Data for the highest-resolution shell are given in parentheses. All structures were determined using single crystals.
| Statistics | OppA structures |
|||
|---|---|---|---|---|
| Co-purified + nthiOppA | P2MGG + nthiOppA | P3LGG + nthiOppA | P4GIINTL + nthiOppA | |
| Space group | P21 21 21 | P21 21 21 | P21 21 21 | P21 21 21 |
| Data collection | ||||
| Unit cell dimensions, Å | ||||
| Aa | 49.99 | 47.57 | 49.52 | 47.90 |
| Bb | 90.90 | 92.19 | 90.95 | 92.96 |
| Cc | 108.78 | 108.37 | 108.86 | 108.34 |
| Unit cell angles (°) | ||||
| Aα | 90.0 | 90.0 | 90.0 | 90.0 |
| Bβ | 90.0 | 90.0 | 90.0 | 90.0 |
| Cγ | 90.0 | 90.0 | 90.0 | 90.0 |
| Resolution (Å) | 46.67–1.85 | 35.75–2.08 | 36.63–1.95 | 35.88–1.65 |
| (1.89–1.85) | (2.14–2.08) | (2.00–1.95) | (1.68–1.65) | |
| Wavelength (Å) | 1.0782 | 1.0781 | 1.0781 | 1.0781 |
| Completeness (%) | 99.4 (99.5) | 99.1 (99.9) | 99.6 (99.8) | 99.9 (99.9) |
| Rmerge | 0.077 (0.538) | 0.080 (0.670) | 0.091 (0.665) | 0.059 (0.589) |
| Average I/σI | 18.6 (4.2) | 15.6 (3.1) | 15.3 (3.7) | 16.9 (3.0) |
| Redundancy | 13.3 | 11.1 | 10.9 | 9.0 |
| Total reflections | 572,217 | 323,020 | 397,113 | 527,954 |
| Unique reflections | 42,868 | 2,9098 | 36,506 | 58,988 |
| Refinement | ||||
| Rwork/Rfree | 0.1598/0.2069 | 0.1770/0.2344 | 0.1664/0.2048 | 0.1598/0.2069 |
| No. of atoms | ||||
| All atoms | 4586 | 4333 | 4349 | 4521 |
| Protein | 4169 | 4115 | 4157 | 4115 |
| Water | 375 | 184 | 153 | 357 |
| Average B-factor (Å2) | ||||
| All atoms | 33.3 | 49.3 | 37.1 | 32.1 |
| Protein | 32.6 | 49.1 | 36.9 | 31.4 |
| Water | 40.0 | 50.7 | 38.9 | 39.2 |
| RMSD | ||||
| Bond lengths (Å) | 0.017 | 0.013 | 0.010 | 0.017 |
| Bond angles (°) | 1.695 | 1.483 | 1.410 | 1.695 |
| Ramachandran statistics | ||||
| Favored (%) | 98.1 | 97.1 | 97.7 | 97.5 |
| Allowed (%) | 1.7 | 2.7 | 2.3 | 2.3 |
| Outliers (%) | 0.2 | 0.2 | 0.0 | 0.2 |