Table 2.
X-ray data collection and refinement statistics
| Fab c#6/AβpE3–12PEGb | Fab c#24/AβpE3–18 | Fab c#17/AβpE3–12PEGb | Fab c#17/mAβpE3–18PEGb | |
|---|---|---|---|---|
| Data collection statistics | ||||
| Radiation source | Rotating anode | BESSY BL 14.1 | Rotating anode | BESSY BL 14.2 |
| Wavelength (Å) | 1.5418 | 0.9184 | 1.5418 | 0.9184 |
| Space group | P1 | C2 | P21 | P1 |
| Unit cell length (Å) | 53.79, 65.99, 67.77 | 115.63, 95.95, 90.38 | 43.17, 87.14, 58.03 | 40.91, 42.94, 57.98 |
| Unit cell angles (°) | 62.9, 82.9, 84.2 | 90.0, 101.2, 90.0 | 90.0, 96.06, 90.0 | 83.9, 83.3, 90.3 |
| Resolution range (Å) | 30–1.59 | 30–1.49 | 30–2.21 | 30–1.60 |
| Highest resolution shell (Å) | 1.69–1.59 | 1.58–1.49 | 2.31–2.21 | 1.70–1.60 |
| Rmerge | 3.4 (33.3) | 4.7 (64.4) | 8.1 (22.9) | 2.9 (41.3) |
| I /σI | 17.8 (2.0) | 19.0 (2.2) | 14.2/(3.4) | 16.3 (2.0) |
| Completeness (%) | 89.3 (54.3) | 98.3 (90.0) | 96.8 (78.5) | 94.5 (93.7) |
| CC (1/2) | 99.9 (79.0) | 99.9 (71.8) | 99.6 (89.6) | 99.9 (75.1) |
| Multiplicity | 2.8 (1.4) | 4.2 (4.0) | 4.6 (1.9) | 2.0 (2.0) |
| Solvent content/Fab per ASU | 41%/2 | 49%/2 | 45%/1 | 41.7% /1 |
| Model used for MR | 1ZEA | 1ZEA | 2DQT | c#17 |
| Refinement statistics | ||||
| Number of reflections (working/test set) | 99419/4972 | 154378/7719 | 40700/2042 | 48636/2433 |
| Rwork/Rfree | 0.180/0.215 | 0.181/0.213 | 0.186/0.249 | 0.173/0.210 |
| No. atoms | ||||
| Protein | 6941 | 6776 | 3321 | 3346 |
| Ligand | 86 | 246 | 54 | 47 |
| Water | 1157 | 1462 | 191 | 392 |
| B-factor (Å2) | ||||
| Protein | 18.4 | 18.7 | 23.8 | 24.6 |
| Ligand | 35.4 | 26.25 | 26.2 | 25.5 |
| Water | 29.8 | 31.5 | 26.1 | 34.3 |
| Bond length r.m.s.d. (Å) | 0.006 | 0.005 | 0.008 | 0.006 |
| Bond angles r.m.s.d. (°) | 0.86 | 0.83 | 0.99 | 0.86 |
| Ramachandran plot: (%) favored/outliers regions) | 97.7/0.1 | 98.2/0.1 | 97.5/0.0 | 98.6/0.0 |
| MolProbity clash score | 4.58 | 2.38 | 5.74 | 3.31 |
| PDB accession code | 5MYO | 5MYX | 5MY4 | 5MYK |