Table 1. Statistics for data collection and refinement of TcCS, LiCS and TthCS.
Values in parentheses are for the outer shell.
| TcCS | LiCS | TthCS | |
|---|---|---|---|
| Data collection | |||
| Beamline | I03, DLS | I24, DLS | I24, DLS |
| Detector | EIGER2 XE 16M | PILATUS3 6M | PILATUS3 6M |
| Temperature (K) | 100 | 100 | 100 |
| Wavelength (Å) | 0.9762 | 0.9762 | 0.9762 |
| Exposure time (s) | 0.05 | 0.02 | 0.02 |
| Transmission (%) | 100 | 50 | 50 |
| Rotation range (°) | 360 | 180 | 180 |
| Image slices (°) | 0.1 | 0.05 | 0.05 |
| Resolution range (Å) | 54.94–1.80 (1.83–1.80) | 87.77–1.75 (1.78–1.75) | 76.47–2.75 (2.80–2.75) |
| Space group | P21 | P212121 | I23 |
| a, b, c (Å) | 54.9, 66.6, 167.4 | 48.9, 87.8, 138.0 | 187.4, 187.4, 187.4 |
| α, β, γ (°) | 90, 89.5, 90 | 90, 90, 90 | 90, 90, 90 |
| R merge | 0.054 (0.216) | 0.099 (0.566) | 0.213 (0.774) |
| R p.i.m. | 0.038 (0.160) | 0.031 (0.228) | 0.029 (0.104) |
| CC1/2 | 0.996 (0.906) | 0.991 (0.805) | 0.997 (0.962) |
| Multiplicity | 3.37 (3.15) | 11.8 (7.8) | 56.3 (57.3) |
| Completeness (%) | 98.27 (96.34) | 99.6 (97.5) | 100 (100) |
| 〈I/σ(I)〉 | 12.93 (1.01) | 11.96 (1.02) | 23.50 (1.81) |
| Unique reflections | 110250 (5376) | 60590 (2908) | 28493 (1434) |
| Refinement | |||
| No. of reflections used | 110107 | 60520 | 28475 |
| R work | 0.191 | 0.164 | 0.148 |
| R free | 0.217 | 0.205 | 0.209 |
| Protein atoms | 9394 | 4615 | 4857 |
| Asymmetric unit contents | 2 homodimers | Homodimer | Homodimer |
| Ligands | 4 PLP, 1 OAS, 2 glycerol, 1 ribose | — | 2 PLP |
| R.m.s. deviations | |||
| Bond lengths (Å) | 0.01 | 0.01 | 0.01 |
| Bond angles (°) | 1.51 | 1.80 | 2.65 |
| Mean B values (Å2) | |||
| Protein | 26.6 | 26.4 | 71.5 |
| Water | 35.7 | 34.5 | 62.4 |
| Ligands | 34.3 | 35.3 | 85.0 |
| Ramachandran plot (%) | |||
| Favoured | 98.2 | 97.8 | 95.4 |
| Allowed | 1.8 | 1.8 | 4.1 |
| PDB code | 8b9y | 8b9m | 8b9w |