Table 2. Crystallographic data collection and refinement statistics for the G6b-B ECD–dp12–Fab complex.
| X-ray diffraction data | |
|---|---|
| Beamline | I03, Diamond Light Source |
| Wavelength (Å) | 0.97624 |
| Space group | C2 |
| Cell parameters (Å) | 183.8, 72.34, 131.0, β = 124.5° |
| Complexes per asymmetric unit | 1 |
| Resolution range (Å) | 65.27–3.13 |
| High resolution shell (Å) | 3.18–3.13 |
| Rmerge (%)* | 17.0 (146.6) |
| Total observations, unique reflections | 74,255/24,543 |
| I/σ(I)* | 4.0 (0.7) |
| Completeness (%)* | 97.2 (98.2) |
| Multiplicity* | 3.0 (3.1) |
| CC1/2*, † | 0.991 (0.348) |
| Refinement | |
| Resolution range | 63.1–3.13 |
| Unique reflections | 24,543 |
| Rcryst, Rfree (%) | 22.6, 26.0 |
| Number of non-H atoms | 7852 |
| RMSD bonds (Å) | 0.01 |
| RMSD angles (°) | 1.18 |
| B-factors | |
| Wilson (Å2) | 77.5 |
| Average overall (Å2) | 84.7 |
| RMSD B-factors (Å2) | 5.737 |
| Ramachandran statistics‡ | |
| Favored regions (%) | 91.2 |
| Allowed regions (%) | 8.3 |
| Disallowed (%) | 0.5 |
* parentheses refer to the high resolution shell.
† as defined in Karplus and Diederichs (2012).
‡ calculated using molprobity (Williams et al., 2018).