Table 1. Data-collection statistics.
Values in parentheses are for the highest resolution shell.
| TP_nat | TP_glc | TP_OG | TP_tre | TP_mut | |
|---|---|---|---|---|---|
| X-ray source | SLS X06SA | BESSY ID14.1 | SLS X06SA | BESSY ID14.2 | SOLEIL PROXIMA1 |
| Temperature (K) | 100 | 100 | 100 | 100 | 100 |
| Dehydration | No | No | No | No | Method 1 |
| Cryoprotectant | PEG 4000 | PEG 4000 | MPD | MPD | MPD |
| Ligand | None | n-Octyl-β-D-glucose | Glucose | Trehalose | Trehalose + Pi |
| Ligand concentration | — | 1%(w/v) | 2%(w/v) | 0.4%(w/v) | 0.75%(w/v) trehalose, 19 mM phosphate |
| Method for ligand complexes | — | Cocrystallization | Transfer soak (2 h) | Addition soak (30 min) | Addition soak (56 h) |
| Wavelength (Å) | 0.9998 | 0.9184 | 0.9999 | 0.9184 | 0.9184 |
| Data range (°) | 113 | 140 | 100 | 100 | 140 |
| Frame oscillation (°) | 0.125 | 0.2 | 0.2 | 0.2 | 0.2 |
| Data processing | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE | XDS/XSCALE |
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Resolution (Å) | 50–2.8 | 40–4.6 | 30–4.2 | 30–3.4 | 30–4.1 |
| Unit-cell parameters | |||||
| a (Å) | 97.84 | 102.4 | 103.8 | 98.39 | 101.2 |
| b (Å) | 104.28 | 105.2 | 105.4 | 103.92 | 107.4 |
| c (Å) | 415.71 | 423.1 | 424.0 | 420.6 | 422.0 |
| Molecules in asymmetric unit | 4 | 4 | 4 | 4 | 4 |
| Unique reflections | 100648 | 26162 | 34229 | 59496 | 36988 |
| Redundancy | 4.00 | 5.62 | 4.09 | 3.29 | 5.55 |
| Mosaicity (°) | 0.24 | 0.19 | 0.15 | 0.24 | 0.19 |
| Completeness (%) | 95.1 (96.1) | 98.3 (96.7) | 98.0 (96.2) | 98.4 (99.7) | 99.3 (99.3) |
| Rmeas† (%) | 11.0 (76.5) | 16.8 (93.2) | 9.8 (50.5) | 16.2 (73.6) | 7.4 (77.3) |
| 〈I/σ(I)〉 | 10.2 (2.4) | 9.08 (2.12) | 12.46 (3.05) | 8.55 (2.44) | 14.02 (2.55) |
| RFZ‡ | 6.1, 3.9, 3.7, 3.8 | ||||
| TFZ‡ | 4.4, 12.4, 19.3, 14.2 | ||||
| LLG‡ | 58, 1884, 381, 821 |
R
meas is the multiplicity-weighted R
merge, i.e.
, where Ii(hkl) is the intensity of the ith measurement of reflection hkl and 〈I(hkl)〉 is the average value over multiple measurements (Diederichs & Karplus, 1997 ▶).
For monomers 1, 2, 3 and 4, respectively.