Table 1.
Data Collection and Refinement Statistics
| PDB ID code |
RePC T882A + acetyl CoA 3TW6 |
RePC T882A + L-Asp 3TW7 |
|---|---|---|
| Space Group | C 2 | I 41 |
| Cell Dimensions | ||
| a, b, c (Å) | 371, 92, 261 | 264, 264, 92 |
| α, β, γ (°) | 90, 134.7, 90 | 90, 90, 90 |
| Resolution range, Å | 50.0–2.4 (2.40–2.46)a | 50.0–3.1 (3.1–3.2)a |
| Redundancy | 3.6 (3.4) | 9.5 (9.1) |
| Completeness (%) | 99.2 (97.0) | 100 (100) |
| Unique Reflections | 241 087 | 82 806 |
| Rmerge (%) | 8.3 (35.1) | 9.7 (31.8) |
| Average I/σ | 19.3 (3.4) | 21.2 (6.0) |
| Rwork | 0.189 (0.216) | 0.250 (0.271) |
| Rfree | 0.235 (0.277) | 0.292 (0.326) |
| No. protein atoms | 31 798 | 14 934 |
| No. water molecules | 793 | – |
| Wilson B-value (Å2) | 38.5 | 43.4 |
|
| ||
| Average B-factors (Å2) | ||
| Protein | 31.0 | 24.2 |
| Ligands | 37.6 | – |
| Solvent | 28.5 | – |
|
| ||
| Ramachandran (%) | ||
| Most favored | 88.0 | 88.9 |
| Additionally allowed | 9.8 | 9.9 |
| Generously allowed | 1.3 | 0.8 |
| Disallowed | 0.9 | 0.3 |
|
| ||
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.019 | 0.013 |
| Bond angles (°) | 2.03 | 1.67 |
a
Values in parentheses are for the highest resolution bin