All 16 complex crystal structures belonged to the orthorhombic space group P212121, with unit-cell parameters of about a = 74, b = 79, c = 153 Å and four molecules in the asymmetric unit. Diffraction data sets were collected using a wavelength of 1 Å. Values in parentheses are for the highest resolution shell.
| Inhibitor | 3-AB | DR-2313 | NU-1025 | 4-HQN | 5-AIQ | 1,5-IQD | TIQ-A | INH2BP |
|---|---|---|---|---|---|---|---|---|
| Data collection | ||||||||
| Resolution (Å) | 50.00–1.87 (2.03–1.87) | 50.00–1.50 (1.60–1.50) | 100.00–2.19 (2.29–2.19) | 100.00–1.65 (1.75–1.65) | 100.00–1.85 (1.94–1.85) | 100.00–1.60 (1.70–1.60) | 50.00–1.71 (1.76–1.71) | 50.00–1.65 (1.75–1.65) |
| R merge (%) | 9.1 (55.8) | 5.3 (49.4) | 9.9 (53.2) | 6.4 (53.4) | 8.2 (52.2) | 6.2 (52.9) | 8.4 (60.6) | 6.3 (54.2) |
| 〈I/σ(I)〉 | 15.2 (2.3) | 18.8 (2.0) | 13.4 (3.2) | 18.9 (2.2) | 16.4 (3.3) | 18.0 (2.1) | 15.7 (2.7) | 17.2 (2.2) |
| Completeness (%) | 95.8 (77.8) | 87.4 (58.8) | 99.9 (99.3) | 96.7 (99.8) | 99.9 (99.9) | 93.1 (80.9) | 97.5 (91.0) | 92.4 (81.8) |
| Multiplicity | 6.4 (3.3) | 5.7 (2.3) | 7.1 (7.1) | 6.7 (5.0) | 7.3 (7.2) | 6.4 (3.8) | 7.2 (6.6) | 6.4 (3.9) |
| Refinement | ||||||||
| No. of unique reflections | 72800 | 127552 | 46616 | 105727 | 77647 | 111457 | 95691 | 100927 |
| No. of test-set reflections | 1074 | 1268 | 1070 | 1070 | 990 | 1120 | 960 | 1020 |
| R work/R free (%) | 18.0/20.6 | 18.9/22.8 | 17.9/22.1 | 18.6/22.0 | 18.8/22.7 | 19.1/22.6 | 18.2/20.8 | 18.9/20.9 |
| 〈B〉 (Å2) | 33.0 | 28.7 | 45.1 | 29.5 | 32.2 | 27.6 | 28.9 | 30.3 |
| No. of atoms | ||||||||
| Protein | 6525 | 6643 | 6555 | 6523 | 6550 | 6575 | 6501 | 6456 |
| Ligand | 40 | 48 | 52 | 33 | 36 | 36 | 63 | 39 |
| Zn2+ | 4 | 4 | 4 | 4 | 4 | 4 | 4 | 4 |
| Water | 787 | 908 | 407 | 990 | 827 | 982 | 902 | 937 |
| R.m.s. deviations | ||||||||
| Bond lengths (Å) | 0.010 | 0.010 | 0.010 | 0.010 | 0.010 | 0.009 | 0.010 | 0.009 |
| Bond angles (°) | 1.03 | 1.07 | 1.11 | 1.02 | 1.02 | 1.03 | 1.01 | 1.01 |
| Ramachandran plot | ||||||||
| Favored (%) | 99.37 | 99.51 | 97.77 | 98.12 | 98.48 | 98.39 | 98.61 | 98.35 |
| Allowed†(%) | 0.63 | 0.49 | 2.23 | 1.88 | 1.52 | 1.61 | 1.39 | 1.65 |
| PDB code | 4pml | 4pnl | 4pnm | 4pnn | 4pnq | 4pnt | 4pnr | 4pns |