Table 1.
Data collection and refinement statistics for SmoF structures complexed with SQ, SQMe, SQDG-(C4:0/C16:0).
| SmoF•SQ | SmoF•SQMe | SmoF•SQDG-(C4:0/C16:0) | |
|---|---|---|---|
| Data collection | |||
| Space group | P 31 2 1 | P 21 21 21 | P 21 |
| Cell dimensions a, b, c (Å) | 102.2, 102.2, 67.96 | 53.76, 66.27, 99.38 | 53.22, 69.59, 104.57 |
| α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 | 90.0, 91.54, 90.0 |
| Resolution (Å) | 88.5–1.80 (1.84–1.80) | 49.6–1.59 (1.62–1.59) | 69.6–2.14 (2.20–2.14) |
| Rmerge | 0.179 (2.77) | 0.280 (1.38) | 0.093 (0.305) |
| Rpim | 0.06 (0.93) | 0.148 (0.909) | 0.081 (0.265) |
| I/σI | 10.1 (1.3) | 7.7 (1.3) | 8.9 (3.6) |
| CC1/2 | 1.0 (0.65) | 0.98 (0.68) | 0.99 (0.94) |
| Completeness (%) | 100 (100) | 99.4 (96.1) | 99.9 (100) |
| Redundancy | 19.2 (19.1) | 6.9 (5.6) | 4.1 (4.1) |
| Refinement | |||
| Resolution (Å) | 1.8 | 1.59 | 2.14 |
| No. unique reflections | 38847 | 48233 | 24477 |
| Rwork/Rfree | 0.20/0.23 | 0.24/0.27 | 0.20/0.26 |
| No. atoms | |||
| Protein | 5740 | 5796 | 11648 |
| Ligand/ion | 27 | 30 | 142 |
| Water | 138 | 299 | 239 |
| B-factors (Å2) | |||
| Protein | 32 | 20 | 27 |
| Ligand/ion | 23 | 18 | 26 |
| Water | 34 | 27 | 29 |
| R.M.S. deviations | |||
| Bond lengths (Å) | 0.0146 | 0.0143 | 0.0075 |
| Bond angles (°) | 1.85 | 1.79 | 1.50 |
| Ramachandran Plot Residues | |||
| In most favourable regions (%) | 98.4 | 98.1 | 97.8 |
| In allowed regions (%) | 1.6 | 1.6 | 2.2 |
| Outliers | 0.0 | 0.3 | 0.0 |
| PDB code | 7YZS | 7YZU | 7QHV |