Table 2.
Crystallographic data collection and structure refinement statistics. Inner shell, overall and outer shell statistics are given in square brackets, unbracketed and round brackets respectively
| tACE Sampatrilat | tACE SampatrilatASP | nACE Sampatrilat | nACE SampatrilatASP | |
|---|---|---|---|---|
| Resolution (Å) |
[84.76–8.75] (1.63–1.60) |
[85.86–9.11] (1.94–1.90) |
[74.35–9.26] (1.72–1.69) |
[56.01–10.12] (1.88–1.85) |
| Space group | P212121 | P212121 | P1 | P1 |
|
Cell dimensions (a,b,c) angles (α,β,γ) |
57.2, 84.8, 134.1 Å 90.0, 90.0, 90.0° |
56.3, 85.9, 133.2 Å 90.0, 90.0, 90.0° |
73.2, 77.2, 83.1 Å 88.4, 64.2, 75.3° |
72.6, 77.0, 82.7 Å 88.4, 64.3, 75.4° |
| Molecules/asymmetric unit | 1 | 1 | 2 | 2 |
| Total/Unique reflections |
428 984 85 788 |
1 295 115 51 795 |
1 177 792 171 761 |
566 485 131 017 |
| Completeness (%) | [99.9] 98.8 (87.5) | [99.9] 100.0 (100.0) | [99.4] 97.2 (95.8) | [99.3] 98.4 (92.9) |
| R merge | [0.047] 0.096 (0.572) | [0.057] 0.382 (6.783) | [0.030] 0.045 (0.395) | [0.054] 0.092 (1.202) |
| R pim | [0.033] 0.069 (0.478) | [0.016] 0.110 (2.121) | [0.019] 0.028 (0.260) | [0.045] 0.075 (0.959) |
| <I/σ(I)> | [23.5] 8.2 (1.5) | [26.6] 9.3 (1.3) | [40.3] 17.9 (3.6) | [20.2] 7.7 (1.5) |
| CC1/2 | [0.996] 0.996 (0.628) | [0.999] 0.997 (0.576) | [0.998] 0.998 (0.950) | [0.995] 0.994 (0.512) |
| Multiplicity | [4.7] 5.0 (2.9) | [22.0] 25.0 (21.7) | [6.3] 6.9 (6.4) | [4.4] 4.3 (4.4) |
| Refinement statistics | ||||
| R work/ R free | 0.165/0.187 | 0.167/0.209 | 0.183/0.212 | 0.198/0.228 |
| Rmsd in bond lengths (Å) | 0.009 | 0.007 | 0.010 | 0.006 |
| Rmsd in bond angles (°) | 1.058 | 0.848 | 1.069 | 0.802 |
| Ramachandran statistics (%) | ||||
| Favoured | 98.5 | 98.1 | 98.2 | 97.8 |
| Allowed | 1.3 | 1.9 | 1.6 | 2.0 |
| Outliers | 0.2 | 0.0 | 0.2 | 0.2 |
| Average B‐ factors (Å2) | ||||
| Protein | 22.6 | 34.7 | 38.9 | 39.8 |
| Ligand | 38.5 | 48.1 | 49.1 | 50.4 |
| Water | 30.5 | 36.1 | 40.5 | 37.6 |
| Number of atoms | ||||
| Protein | 9578 | 9448 | 20 940 | 20 222 |
| Ligand | 452 | 352 | 699 | 758 |
| Water | 686 | 344 | 962 | 748 |
| PDB code | 6F9T | 6F9U | 6F9V | 6F9R |