Table 1.
Diffraction statistics for Teg12 structures
| Teg12 apo | Teg12 ternary | Teg12 binary | |
|---|---|---|---|
| Data collection | |||
| Space group | C2221 | P212121 | I212121 |
| Cell dimensions | |||
| a, b, c (Å) | 79.39, 126.09, 145.13 | 77.12, 78.56, 100.54 | 66.12, 80.15, 132.94 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| No. reflections (observed/unique) |
55,339/15,372 | 177,647/38,619 | 66,588/16,647 |
| Resolution (Å) | 50.00 − 2.93 (3.03 − 2.93) |
50.00 − 2.05 (2.12 − 2.05) |
50.00 − 2.28 (2.36 − 2.28) |
| Rmerge/Rsym | 0.063 (0.396) | 0.084 (0.464) | 0.079 (0.542) |
| I/σI | 19.10 (2.04) | 16.43 (2.62) | 15.50 (2.17) |
| Completeness (%) | 95.5 (98.0) | 97.7 (96.6) | 99.9 (100.0) |
| Redundancy | 3.6 (3.6) | 4.6 (4.6) | 4.0 (4.1) |
| Refinement | |||
| Resolution (Å) | 72.57 − 2.91 | 32.95 − 2.04 | 34.32 − 2.27 |
| No. reflections | 14,562 | 36,951 | 15,761 |
| Rwork / Rfree | 21.96 / 27.19 | 17.12 / 22.47 | 17.30 / 22.61 |
| No. atoms | 3,628 | 4,820 | 2,222 |
| Protein atoms | 3,550 | 4,247 | 1,945 |
| Ligand/ion | 44 | 233 | 170 |
| Waters | 34 | 340 | 95 |
| B factors | 36.2 | 35.7 | 43.0 |
| Protein | 35.9 | 35.6 | 40.3 |
| Ligand/ion | 61.7 | 30.1 | 69.5 |
| Water | 39.1 | 40.5 | 47.4 |
| Solvent Content | 52.4 | 40.9 | 46.5 |
| Rms bond (Å) | 0.014 | 0.007 | 0.006 |
| Rms angle (°) | 1.495 | 1.183 | 1.038 |
| Rotamer Outlier (%) | 3.6 | 0.7 | 1.0 |
| Ramachandran (favored/outlier) (%) |
94.6 / 0.6 | 98.7 / 0.0 | 100.0 / 0.0 |
| PDB code |