Table 2.
Data collection and refinement statistics for apo-PARP1 structure and its complexes with inhibitors
| Data collection statistics (PDB ID) | Apo PARP1 (7KK2) | Talazoparib (7KK3) | Olaparib (7KK4) | Niraparib (7KK5) | Veliparib (7KK6) |
|---|---|---|---|---|---|
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| Resolution | 78.9–1.7 | 86.1–2.1 | 88.9–2.0 | 83.9–1.7 | 60.78–2.06 |
| Space group | P212121 | P212121 | C2 | P212121 | P212121 |
| Unit cell | 48.1, 91.6, 162.8 | 104.5, 107.7, 143.5 | 172.8, 44.5, 111.9, β = 127.4 | 104.0, 108.5, 141.8 | 48.5, 91.4, 162.8 |
| Total number of reflections | 357,785 | 530,258 | 109,151 | 1042,187 | 180,476 |
| Unique reflections | 58,284 | 79,507 | 33,313 | 159,983 | 29,062 |
| Multiplicity | 6.1 | 6.7 | 3.3 | 6.5 | 6.2 |
| Completeness (%), sphericala | 74.4 (18.5) | 79.6 (18.8) | 68.2 (13.3) | 92.2 (38.9) | 63.2 (10.8) |
| Completeness (%), ellipsoidala | 89.9 (46.5) | 94.8 (62.1) | 91.7 (61.3) | 96.1 (56.7) | 91.3 (55.7) |
| Mean I/σ(I)a | 13.1 (1.5) | 9.8 (1.5) | 11.4 (1.7) | 15.8 (1.4) | 6.4 (1.4) |
| Rmergea | 0.06 (0.906) | 0.112 (1.431) | 0.057 (0.815) | 0.064 (1.13) | 0.213 (1.377) |
| Rpima | 0.033 (0.507) | 0.047 (0.592) | 0.038 (0.537) | 0.027 (0.528) | 0.095 (0.6) |
| CC1/2a | 0.998 (0.50) | 0.997 (0.492) | 0.998 (0.618) | 0.999 (0.536) | 0.981 (0.388) |
| Refinement statistics | |||||
| Reflections used | 58,341 | 79,520 | 33,314 | 160,088 | 29,062 |
| Reflections used for Rfree | 2833 | 4066 | 1499 | 7931 | 1383 |
| R | 0.204 | 0.215 | 0.217 | 0.206 | 0.206 |
| Rfree | 0.2379 | 0.2592 | 0.266 | 0.238 | 0.271 |
| RMS (bonds) (Å) | 0.008 | 0.01 | 0.01 | 0.01 | 0.01 |
| RMS (angles) | 0.99 | 1.14 | 1.2 | 1.05 | 1.22 |
| Ramachandran outliers (%) | 0 | 0 | 0 | 0 | 0.2 |
| Average B-factor (Å2) | 31.8 | 60.7 | 52.5 | 38.6 | 42.5 |
| MolProbity clashscore (percentile) | 2.7 (99) | 2.56 (99) | 3.85 (99) | 1.19 (99) | 4.04 (99) |
a
The values in parenthesis are for the highest resolution shell.