Table 1. X-ray data-collection, structure-determination and refinement statistics.
Values in parentheses are for the last shell.
| SpeG_Ec structure | 6cy6 | 4r9m |
|---|---|---|
| Crystal parameters | ||
| Resolution (Å) | 30.0–1.75 (1.78–1.75) | 30.0–2.90 (2.95–2.90) |
| Space group | P622 | P42212 |
| a, b, c (Å) | 107.45, 107.45, 65.02 | 110.92, 110.92, 108.50 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 |
| Matthews coefficient (Å3 Da−1) | 2.47 | 2.26 |
| Solvent content (%) | 50.3 | 45.5 |
| Data collection | ||
| Completeness (%) | 100 (100) | 99.0 (98.2) |
| No. of unique reflections | 2293 | 15432 |
| 〈I/σ(I)〉 | 51.1 (4.3) | 32.3 (2.6) |
| R merge (%) | 0.05 (0.60) | 0.06 (0.66) |
| Multiplicity | 12.8 (13.0) | 7.8 (8.0) |
| Wilson B factor (Å2) | 26.1 | 77.3 |
| Refinement | ||
| R/R free (%) | 15.4/20.1 | 17.6/25.9 |
| R.m.s.d., bond lengths (Å) | 0.021 | 0.014 |
| R.m.s.d., bond angles (°) | 2.1 | 1.8 |
| Average B value (Å2) | 31.4 | 83.4 |
| No. of molecules in asymmetric unit | 1 | 3 |
| No. of atoms | ||
| Protein | 1422 | 4179 |
| Water molecules | 105 | 21 |
| Ramachandran analysis† | ||
| Favored (%/No.) | 99.5/186 | 92.4/447 |
| Allowed (%/No.) | 0.5/1 | 7.4/36 |
| Outliers (%/No.) | — | 0.2/1 |
†
Defined by the validation program MolProbity.