Table 3.
Data collection and refinement statistics for apo-PARP1 structure and its complexes with inhibitors
| Data collection statistics (PDB ID) | Apo TNKS1 (7KKM) | Talazoparib (7KKN) | Olaparib (7KKO) | Niraparib (7KKP) | Veliparib (7KKQ) |
|---|---|---|---|---|---|
| Wavelength (Å) | 1.0 | 1.0 | 1.0 | 1.0 | 1.0 |
| Resolution | 80.5–1.6 | 83.3–1.5 | 57.1–1.6 | 75.9–1.4 | 79.6–1.6 |
| Space group | P21 | P21 | C2221 | P212121 | P212121 |
| Unit cell | 49.0, 114.9, 80.5, β = 91.5 | 48.7, 113.9, 83.4, β = 91.0 | 79.3, 90.4, 199.8 | 43.4, 74.1, 151.8 | 76.2, 84.3, 159.1 |
| Total number of reflections | 293,492 | 342,300 | 482,274 | 460,475 | 703,070 |
| Unique reflections | 91,574 | 109,090 | 81,856 | 75,704 | 110,251 |
| Multiplicity | 3.2 | 3.1 | 5.9 | 6.1 | 6.4 |
| Completeness (%), sphericala | 75.0 (17.6) | 79.0 (26.4) | 81.4 (28.1) | 81.4 (24.5) | 80.3 (22.9) |
| Completeness (%), ellipsoidala | 89.2 (47.3) | 87.1 (46.8) | 88.6 (58.9) | 92.7 (52.3) | 92.8 (51.8) |
| Mean I/σ(I)a | 14.8 (1.5) | 13.8 (1.5) | 10.2 (1.5) | 15.6 (1.5) | 19.1 (1.8) |
| Rmergea | 0.055 (0.645) | 0.051 (0.538) | 0.094 (0.978) | 0.059 (0.799) | 0.047 (0.789) |
| Rpima | 0.036 (0.477) | 0.033 (0.456) | 0.042 (0.536) | 0.025 (0.439) | 0.02 (0.502) |
| CC1/2a | 0.999 (0.611) | 0.998 (0.606) | 0.996 (0.453) | 0.999 (0.538) | 0.999 (0.786) |
| Refinement statistics | |||||
| Reflections used | 91,556 | 110,073 | 81,880 | 75,846 | 110,379 |
| Reflections used for Rfree | 4640 | 5401 | 4031 | 3700 | 5532 |
| R | 0.195 | 0.184 | 0.194 | 0.187 | 0.204 |
| Rfree | 0.233 | 0.215 | 0.221 | 0.208 | 0.23 |
| RMS (bonds) (Å) | 0.01 | 0.01 | 0.01 | 0.01 | 0.01 |
| RMS (angles) | 1.01 | 1.01 | 1.06 | 1.01 | 1.05 |
| Ramachandran outliers (%) | 0 | 0 | 0.2 | 0 | 0.1 |
| Average B-factor (Å2) | 27.2 | 22.7 | 29.8 | 20.9 | 30.2 |
| MolProbity clashscore (percentile) | 1.18 (99) | 2.08 (99) | 1.46 (99) | 1.04 (0.99) | 1.86 (99) |
a
The values in parenthesis are for the highest resolution shell.