TABLE 1.
Crystallographic data collection and refinement statistics
| Protein | PARP13 | PARP13 H810N, N830Y | PARP12 | PARP15 | PARP15 |
|---|---|---|---|---|---|
| Ligand | 3ABA | PJ34 | |||
| PDB entry | 2X5Y | 4X52 | 2PQF | 3BLJ | 3GEY |
| Data collection | |||||
| Synchrotron | BESSY | MAX-II | BESSY | MAX-II | DIAMOND |
| Beamline | BL14-1 | I911-5 | BL14-1 | I911-3 | I03 |
| Wavelength (Å) | 0.91841 | 0.90770 | 0.97982 | 0.97908 | 0.98004 |
| Space group | P212121 | C2 | I4 | P212121 | P21 |
| Unit cell dimensions: a, b, c (Å) | 47.86, 54.10, 69.28 | 110.93, 50.00, 153.63 | 206.59, 206.59, 206.59 | 45.21, 68.12, 158.28 | 45.08, 137.63, 68.05 |
| α, β, γ (°) | 90, 90, 90 | 90, 93.48, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90.37, 90 |
| Resolution (Å) | 35.0-1.05 (1.08-1.05) | 30.0-2.08 (2.13-2.08) | 20.0-2.20 (2.30-2.20) | 20.0-2.20 (2.30-2.20) | 25.0-2.20 (2.26-2.20) |
| Unique reflections | 80468 (4346) | 50705 (3561) | 176732 (22012) | 25446 (1895) | 41728 (3105) |
| Rsym (%) | 4.5 (47.8) | 8.4 (117.3) | 7.1 (43.2) | 18.6 (58.7) | 10.2 (22.4) |
| Completeness (%) | 95.2 (70.2) | 99.4 (95.4) | 99.4 (99.1) | 99.2 (98.7) | 99.3 (98.9) |
| Redundancy | 7.0 (5.1) | 4.3 (4.1) | 3.8 (3.8) | 4.7 (4.4) | 3.7 (3.5) |
| I/σI | 25.7 (4.0) | 14.5 (1.5) | 12.8 (3.5) | 9.7 (3.2) | 10.4 (5.7) |
| Refinement | |||||
| Resolution (Å) | 31.8-1.05 | 29.7-2.08 | 19.60-2.20 | 19.8-2.20 | 24.2-2.20 |
| R factor (%) | 13.03 | 21.42 | 19.89 | 18.25 | 21.41 |
| Rfree (%) | 14.93 | 23.30 | 24.47 | 24.34 | 27.00 |
| RMSD bond length (Å)a | 0.020 | 0.012 | 0.017 | 0.016 | 0.004 |
| RMSD bond angle (°)a | 1.9 | 1.1 | 1.6 | 1.5 | 0.85 |
| Atoms in model (All) | 1749 | 5884 | 9471 | 3461 | 6295 |
| Protein atoms | 1490 | 5720 | 9015 | 3158 | 6224 |
| Solvent atoms | 259 | 164 | 318 | 288 | 27 |
| Ligand atoms | 138 | 15 | 44 | ||
| Ramachandran plotb | |||||
| Most favored (%) | 97.8 | 97.4 | 98.4 | 97.7 | 97.5 |
| Allowed (%) | 100 | 100 | 99.9 | 100 | 100 |