TABLE 3.
Data collection and refinement statistics
| LGOX R305E | LGOX R305E‐L‐Arg | |
|---|---|---|
| Data collection | ||
| Space group | P6122 | P6122 |
| Cell dimensions | ||
| a, b, c (Å) | 124.0, 124.0, 168.6 | 124.8, 124.8, 170.2 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 84.3–2.65 (2.78–2.65) | 54.0–2.7 (2.83–2.7) |
| R pim | 0.034 (0.191) | 0.089 (0.317) |
| I / σI | 18.5 (4.6) | 7.7 (2.5) |
| Completeness (%) | 99.9 (100) | 96.4 (99.1) |
| Redundancy | 12.3 (13) | 4.8 (4.8) |
| Refinement | ||
| Resolution (Å) | 66.3–2.65 (2.77–2.65) | 54.0–2.7 (2.82–2.70) |
| No. reflections | 22,853 (2,774) | 21,093 (2,660) |
| R work / R free | 19.1/24.1 (21.6/29.7) | 19.8/25.5 (25.9/35.4) |
| No. atoms | ||
| Protein | 4,723 | 4,800 |
| Ligand/ion | 53 | 65 |
| Water | 87 | 190 |
| B‐factors | ||
| Protein | 45.4 | 30.4 |
| Ligand/ion | 29.4 | 28.1 |
| Water | 40.1 | 30.5 |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.006 | 0.002 |
| Bond angles (°) | 0.860 | 0.549 |
| Ramachandran plot (%) | ||
| Preferred regions | 95.2 | 97.0 |
| Allowed regions | 4.5 | 3.0 |
| Outliers | 0.3 | 0 |
Note: Values in parentheses are for highest‐resolution shell.