Table 1.
Statistics for data collection and refinement
| Data collection | |
| Space group | C2221 |
| Cell dimensions (Å) | |
| a | 82.77 |
| b | 115.19 |
| c | 271.79 |
| Temperature | −180°C |
| Resolution range (Å) | 50–2.0 (2.09–2.02) |
| Observed reflections | |
| Total | 389,523 (33,700) |
| Unique | 84,679 (8425) |
| Completeness (%) | 99.1 (99.8) |
| Redundancy | 4.6 (4.0) |
| Rsym (% on I) | 0.073 (0.219) |
| Refinement | |
| Resolution range (Å) | 12–2.0 |
| R factor (%) | 19.9 |
| Rfree (%) | 21.9 |
| Ordered water molecules | 479 |
| R.m.s. deviations from ideal geometry | |
| Bond lengths (Å) | 0.014 |
| Bond angles (°) | 1.50 |
| Average B factor (Å2) | |
| Protein | 24.9 |
| S6P ligand | 27.6 |
| Solvent molecules | 30.0 |
Rsym = ∑ |Ii − 〈I〉|/∑ Ii R factor = ∑ ||Fo−Fc||/∑|Fo|. Rfree is the equivalent of R factor, but it is calculated for 10% of randomly chosen reflections that were omitted from the refinement process.