Table 1.
Crystallographic data collection and refinement. Values for the highest resolution shell are shown in parentheses
| NTD: | AP2CBMpep | AmphCBMpep | Amph4T1pep | HDAg‐L1pep | HDAg‐L2pep |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | C2221 | C2 | C2 | C2 | C2 |
| Cell dimensions | |||||
| a, b, c (Å) | 108.1, 133.2, 77.9 | 140.0, 134.1, 78.0 | 137.8, 131.0, 79.1 | 136.2, 131.2, 77.9 | 136.9, 131.2, 78.5 |
| α, β, γ (°) | 90.0, 90.0, 90.0 | 90.0, 115.1, 90.0 | 90.0, 116.2, 90.0 | 90.0, 115.6, 90.0 | 90.0, 115.9, 90.0 |
| Resolution (Å) | 57.1–1.8 (1.81–1.76) | 67.1–1.9 (1.93–1.88) | 33.6–1.7 (1.74–1.70) | 48.4–2.2 (2.21–2.15) | 39.2–2.0 (2.00–1.96) |
| R merge | 0.053 (1.538) | 0.149 (1.092) | 0.055 (0.751) | 0.101 (0.930) | 0.081 (0.581) |
| < I/σI> | 15.8 (1.2) | 6.5 (1.3) | 13.1 (1.6) | 9.6 (1.5) | 7.2 (1.5) |
| CC1/2 | 1.000 (0.672) | 0.993 (0.568) | 0.999 (0.564) | 0.996 (0.501) | 0.996 (0.563) |
| Completeness (%) | 100.0 (100.0) | 100.0 (100.0) | 98.2 (94.5) | 99.7 (99.0) | 94.6 (95.9) |
| Redundancy | 7.5 (7.0) | 5.1 (4.4) | 3.9 (3.4) | 4.5 (4.3) | 2.5 (2.3) |
| Refinement | |||||
| Resolution (Å) | 57.1–1.8 (1.81–1.76) | 67.1–1.9 (1.93–1.88) | 33.6–1.7 (1.74–1.70) | 48.4–2.2 (2.21–2.15) | 39.2–2.0 (2.01–1.96) |
| No. of reflections (work/free) | 52,951/2740 | 99,868/5291 | 128,743/6564 | 63,339/3381 | 79,976/4224 |
| R work/R free | 0.176/0.205 | 0.204/0.234 | 0.158/0.185 | 0.175/0.207 | 0.169/0.193 |
| Ramachandran favoured regions (%) | 98.7 | 98.6 | 98.8 | 98.2 | 99.1 |
| Ramachandran outliers (%) | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 |
| No. of atoms | |||||
| Protein | 2836 | 5845 | 5796 | 5634 | 5634 |
| Glycerol | — | 18 | 6 | 6 | 6 |
| Peptide ligands | 104 | 268 | 340 | 200 | 240 |
| Water | 403 | 803 | 1019 | 437 | 583 |
| B‐factors | |||||
| Protein | 36.1 | 22.0 | 26.2 | 39.8 | 32.0 |
| Glycerol | — | 36.5 | 21.8 | 32.7 | 20.9 |
| Peptide ligands | 52.4 | 45.1 | 48.7 | 70.2 | 61.0 |
| Water | 53.5 | 37.8 | 42.3 | 45.6 | 38.2 |
| r.m.s. deviations | |||||
| Bond lengths (Å) | 0.016 | 0.010 | 0.014 | 0.020 | 0.019 |
| Bond angles (°) | 1.719 | 1.396 | 1.619 | 1.897 | 1.917 |
| PDB ID | 5M5R | 5M5S | 5M5T | 5M5U | 5M5V |
Abbreviations: NTD, N‐terminal domain; PDB, Protein data bank.