Table 2. X-ray Data Collection and Refinement Statisticsa.
| nACE | AD014 | AD015 |
|---|---|---|
| resolution (Å) | [74.05–10.13], (1.88–1.85) | [63.93–9.31], (1.73–1.70) |
| space group | P1 | P1 |
| cell dimensions (a, b, c) | 72.93, 77.43, 82.63 Å | 72.73, 76.93, 82.40 Å |
| cell angles (α, β, γ) | 88.66, 64.29, 74.92° | 88.81, 64.37, 75.32° |
| molecules/asymmetric unit | 2 | 2 |
| total/unique reflections | 887,557/130,246 | 1,146,879/166,043 |
| completeness (%) | [98.5], 97.5, (96.2) | [99.1], 97.3, (95.7) |
| Rmerge | [0.045], 0.105, (1.000) | [0.033], 0.082, (1.072) |
| Rpim | [0.018], 0.043, (0.410) | [0.014], 0.033, (0.432) |
| ⟨I/σ(I)⟩ | [32.0], 10.0, (1.8) | [38.4], 10.8, (1.6) |
| CC1/2 | [0.998], 0.998, (0.528) | [0.999], 0.999, (0.446) |
| multiplicity | [6.9], 6.8, (6.9) | [6.9], 6.9, (7.0) |
| Refinement statistics | ||
| Rwork/Rfree | 0.1825/0.2078 | 0.1799/0.2090 |
| RMSD in bond lengths (Å) | 0.006 | 0.009 |
| RMSD in bond angles (°) | 0.769 | 0.873 |
| Ramachandran statistics (%) | ||
| favored | 98.4 | 98.7 |
| allowed | 1.5 | 1.1 |
| outliers | 0.1 | 0.2 |
| Average B-factors (Å2) | ||
| protein | 39.55 | 39.81 |
| ligand | 58.15 | 58.07 |
| water | 39.10 | 42.32 |
| Number of atoms | ||
| protein | 10,003 | 10,011 |
| ligand | 331 | 382 |
| water | 721 | 808 |
| PDB code | 9H1A | 9H1B |
| cACE | AD014 | AD015 | AD016 |
|---|---|---|---|
| resolution (Å) | [84.74–9.00], (1.84–1.80) | [52.34–9.00], (1.84–1.80) | [46.97–7.94], (1.47–1.45) |
| space group | P212121 | P212121 | P212121 |
| cell dimensions (a, b, c) | 56.75, 84.75, 134.48 Å | 56.79, 85.51, 134.82 Å | 56.42, 84.78, 134.11 Å |
| cell angles (α, β, γ) | 90.00, 90.00, 90.00° | 90.00, 90.00, 90.00° | 90.00, 90.00, 90.00° |
| molecules/asymmetric unit | 1 | 1 | 1 |
| total/unique reflections | 1,314,401/61,018 | 969,611/61,264 | 2,708,678/112,140 |
| completeness (%) | [99.9], 100.0, (99.7) | [99.7], 99.4, (98.6) | [99.6], 97.8, (79.5) |
| Rmerge | [0.066], 0.286, (4.230) | [0.058], 0.258, (4.041) | [0.023], 0.97, (1.727) |
| Rpim | [0.015], 0.063, (0.925) | [0.017], 0.066, (1.039) | [0.005], 0.020, (0.447) |
| ⟨I/σ(I)⟩ | [27.4], 10.0, (1.3) | [27.0], 9.2, (1.1) | [83.1], 22.2, (1.4) |
| CC1/2 | [0.999], 0.997, (0.574) | [0.999], 0.997, (0.353) | [1.000], 1.000, (0.651) |
| multiplicity | [18.8], 21.5, (21.5) | [13.4], 15.8, (16.0) | [23.5], 24.2, (14.3) |
| Refinement statistics | |||
| Rwork/Rfree | 0.1710/0.2111 | 0.1667/0.2058 | 0.1552/0.1835 |
| RMSD in bond lengths (Å) | 0.004 | 0.010 | 0.013 |
| RMSD in bond angles (°) | 0.758 | 1.038 | 1.206 |
| Ramachandran statistics (%) | |||
| favored | 98.3 | 97.9 | 98.8 |
| allowed | 1.5 | 1.9 | 1.0 |
| outliers | 0.2 | 0.2 | 0.2 |
| Average B-factors (Å2) | |||
| protein | 26.29 | 30.04 | 20.76 |
| ligand | 47.57 | 55.23 | 40.59 |
| water | 33.36 | 35.57 | 33.82 |
| Number of atoms | |||
| protein | 4823 | 4815 | 4901 |
| ligand | 154 | 146 | 130 |
| water | 502 | 474 | 676 |
| PDB code | 9H1C | 9H1D | 9H1E |
a
Inner shell, overall, and outer shell statistics are given in square brackets, unbracketed, and round brackets, respectively.