Table 4. Structure refinement.
Values for the outer shell are given in parentheses.
| B-His-β-FAA | B-β-FAA-His | B-Se-β-FAA-His | |
|---|---|---|---|
| PDB entry | 8i5a | 8huy | 8i59 |
| Resolution range (Å) | 46.50–2.75 (2.82–2.75) | 47.12–2.45 (2.48–2.45) | 29.93–3.21 (3.25–3.21) |
| Completeness (%) | 99.9 | 99.1 | 99.6 |
| σ Cutoff | F > 1.34σ(F) | F > 1.34σ(F) | F > 1.34σ(F) |
| No. of reflections | |||
| Working set | 56657 (3947) | 77478 (2358) | 65177 (2435) |
| Test set | 1999 (138) | 4063 (121) | 3440 (115) |
| Final R cryst | 0.191 (0.293) | 0.230 (0.270) | 0.175 (0.276) |
| Final R free | 0.240 (0.362) | 0.265 (0.357) | 0.228 (0.341) |
| No. of non-H atoms | |||
| Protein | 11150 | 11099 | 11017 |
| R.m.s. deviations | |||
| Bonds (Å) | 0.008 | 0.008 | 0.009 |
| Angles (°) | 1.108 | 0.954 | 1.117 |
| Average B factors (Å2) | |||
| Protein | 46.9 | 36.0 | 50.1 |
| Ramachandran plot | |||
| Favored regions (%) | 97.7 | 96.8 | 94.7 |
| Additionally allowed (%) | 2.3 | 3.2 | 5.3 |
| Outliers (%) | 0.0 | 0.0 | 0.0 |