Table 1.
X-ray data collection and refinement statistics
| R7R8R9-WT | R7R8R9-3Y | |
|---|---|---|
| Data collection | ||
| Space group | P21 | P21 |
| Cell Dimensions | ||
| a, b, c (Å) | 49.0, 77.6, 61.6 | 60.6, 67.2, 66.0 |
| a, β, ɤ (°) | 90.0, 109.8, 90.0 | 90.0, 101.5, 90.0 |
| Resolution (Å) | 46.4–2.0 (2.03–2.00) | 48.9–2.2 (2.24–2.20) |
| Completeness (%) | 99.3 (98.3) | 99.8 (100.0) |
| Rsym (%) | 13.4 (52.8) | 10.1 (49.9) |
| I / σ (I) | 13.2 (2.4) | 17.9 (2.3) |
| Unique reflections | 29840 (1457) | 26339 (1325) |
| Redundancy | 3.0 (2.6) | 3.8 (3.8) |
| Refinement | ||
| Resolution (Å) | 46.4–2.0 | 48.9–2.2 |
| Rwork (%) | 20.0 (23.1) | 20.8 (26.1) |
| Rfree (%) | 22.9 (23.3) | 24.9 (29.9) |
| RMSD bonds (Å) | 0.006 | 0.007 |
| RMSD angle (°) | 0.932 | 1.026 |
| Protein atoms | 3524 | 3372 |
| Solvent atoms | 224 | 135 |
| Total residues | 465 | 464 |
| Average B-factors (Å2) | ||
| Protein | ||
| Main chain atoms | 14.8 | 29.6 |
| Side chain atoms | 16.0 | 30.8 |
| Solvent | 24.9 | 39.9 |
| Ramachandran | ||
| Favored regions (%) | 99.4 | 99.4 |
| Allowed regions (%) | 100.0 | 100.0 |
Rsym = Σ|Iobs − Iavg|/ΣIavg; Rwork = Σ||Fobs − Fcalc||/ΣFobs; Rfree was calculated using 5% of the data and the same sums. Values in parentheses are for highest-resolution shell.