Table 1.
Data Collection and Structure refinement statistics
| Native | Cs | I | |
|---|---|---|---|
| Data collection | |||
| Beam line | DESY X11 | BESSY BL1 | BESSY BL1 |
| Soak | 500 mM CsCl | 500 mM NaI | |
| Anomalous signal (f″) (e−) | 7.23 | 6.25 | |
| Wavelength (Å) | 0.834 | 1.4586 | 1.4586 |
| Space group | P212121 | P212121 | P212121 |
| Cell dimensions a/b/c (Å) | 52.370/54.089/90.959 | 53.927/54.817/95.764 | 53.985/54.869/96.397 |
| Resolution (Å) | 1.4 | 2.4 | 2.2 |
| Reflections | 51 215 | 14 874 | 15 043 |
| Completeness (outer shell) (%) | 99.6 (99.7) | 96.2 (78.0) | 99.7 (98.2) |
| Data redundancy (outer shell) | 4.7 (4.2) | 5.5 (2.1) | 6.6 (4.3) |
| Mean I/σI (outer shell) | 26.7 (2.0) | 17.6 (4.9) | 21.9 (8.4) |
| Rsym (outer shell) (%) | 5.2 (63.6) | 8.6 (18.0) | 8.1 (15.3) |
| Refinement | |||
| Resolution range used (Å) | 46.474–1.404 | – | – |
| R (%) | 13.9 | – | – |
| Rfree (%) | 20.4 | – | – |
| Number of atoms/solvent molecules/ions | 2387/327/2 | – | – |
| RMS deviation on bond lengths (Å) | 0.013 | – | – |
| RMS deviation on bond angles (°) | 2.3 | – | – |
| Ramachandran plot statistics (%) | |||
| Most favourable regions | 93.0 | – | – |
| Additionally allowed regions | 6.6 | – | – |
| Generously allowed regions | 0.4 | – | – |
| Disallowed regions | 0.0 | – | – |