| Inhibitor | PJ-34 | ABT-888 | 3,4-CPQ-5C | DPQ | EB-47 | IWR-1 | AZD-2281 | BSI-201 |
|---|---|---|---|---|---|---|---|---|
| Data processing | ||||||||
| Resolution (Å) | 100.00–1.70 (1.80–1.70) | 100.00–1.90 (2.00–1.90) | 100.00–1.57 (1.66–1.57) | 100.00–1.65 (1.75–1.65) | 50.00–2.02 (2.12–2.02) | 20.00–2.40 (2.49–2.40) | 50.00–1.95 (2.05–1.95) | 20.00–2.15 (2.25–2.15) |
| R merge (%) | 4.9 (41.3) | 7.8 (43.2) | 5.6 (53.5) | 6.2 (53.3) | 7.5 (40.3) | 12.5 (65.2) | 6.8 (56.0) | 12.2 (51.2) |
| 〈I/σ(I)〉 | 23.7 (2.3) | 23.6 (4.2) | 19.9 (2.0) | 18.5 (2.4) | 26.4 (5.2) | 14.5 (2.7) | 15.0 (2.6) | 14.3 (2.4) |
| Completeness (%) | 83.2 (39.4) | 98.6 (90.0) | 92.1 (77.8) | 92.4 (90.5) | 99.5 (96.5) | 99.6 (99.0) | 99.9 (99.0) | 99.1 (94.2) |
| Multiplicity | 5.3 (1.4) | 13.3 (7.5) | 6.2 (3.3) | 6.5 (4.9) | 14.0 (8.7) | 7.2 (7.1) | 6.7 (6.8) | 6.8 (4.3) |
| Refinement | ||||||||
| No. of reflections | 82691 | 71110 | 116789 | 100882 | 60027 | 35340 | 66638 | 49502 |
| No. of test-set reflections | 1003 | 1047 | 1167 | 997 | 980 | 1105 | 999 | 1141 |
| R work/R free (%) | 17.5/20.5 | 17.8/21.9 | 19.4/22.1 | 18.8/22.5 | 17.7/21.2 | 18.6/23.9 | 18.6/21.6 | 18.0/22.8 |
| 〈B〉 (Å2) | 29.9 | 32.6 | 26.4 | 31.1 | 34.5 | 42.2 | 44.1 | 29.4 |
| No. of atoms | ||||||||
| Protein | 6519 | 6463 | 6410 | 6503 | 6540 | 6456 | 6531 | 6511 |
| Ligand | 66 | 102 | 80 | 144 | 264 | 124 | 128 | 130 |
| Zn2+ | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 4 |
| Water | 894 | 799 | 987 | 932 | 802 | 345 | 540 | 553 |
| R.m.s. deviations | ||||||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.010 | 0.010 | 0.009 | 0.010 | 0.010 | 0.010 |
| Bond angles (°) | 1.01 | 1.03 | 1.07 | 1.06 | 1.05 | 1.15 | 1.07 | 1.13 |
| Ramachandran plot | ||||||||
| Favoured (%) | 98.51 | 99.12 | 98.50 | 97.99 | 99.00 | 97.85 | 97.65 | 97.86 |
| Allowed (%) | 1.49 | 0.88 | 1.50 | 2.01 | 1.00 | 2.15 | 2.35 | 2.14 |
| PDB code | 4tjw | 4tjy | 4tju | 4tk0 | 4tk5 | 4tkf | 4tkg | 4tki |
†
No residues were observed in disallowed regions.