Table 1.
Data Collection and Refinement Statistics
| Human CFTR NBD1 (aa389‐678; F429S, F494N, ΔF508, Q637R, ATP•Mg2+) | |
|---|---|
| Data collection | |
| X‐ray source | APS (IMCA) |
| Wavelength (Å) | 1.00 |
| Space group | P43212 |
| Unit cell | |
| a, b, c (Å) | 101.456, 101.456, 58.335 |
| α, β, γ (°) | 90, 90, 90 |
| Resolution (Å)b | 101–2.05 (2.16–2.05) |
| No. of reflections | |
| Total | 226,627 (18,547) |
| Unique | 19,819 (2,829) |
| Completeness (%) | 100.0 (99.7) |
| I/σ (I) | 20.4 (2.2) |
| R meas (%) | 8.8 (87.1) |
| Refinement | |
| Resolution(Å)b | 101–2.05 (2.16–2.05) |
| R work/R free (%) | 19.6/24.3 |
| RMSDs | |
| Bond length (Å) | 0.017 |
| Bond angles (°) | 1.908 |
| No. of atoms | 2,109 |
| Protein | 2,029 |
| Ligands | 32 |
| Water | 48 |
| Ave. B‐factors (Å2) | |
| Protein | 37.3 |
| Water | 29.0 |
| Ramachandran (%) | |
| Favored | 98.4 |
| Allowed | 1.6 |
| Outliers | 0 |
Values in parenthesis are for the highest resolution shells.
Values in parenthesis are for the highest resolution bin.