Table I.
X-ray Structure Determination
| AGT(S187F) | |
|---|---|
| Data collection | |
| Space group | P21 |
| Cell dimensions | |
| a, b, c (Å) | 78.9, 101.6,116.8 |
| α, β, γ (°) | 90.0, 90.64, 90.0 |
| Resolution (Å) | 20.09–2.90 (3.06–2.90) |
| Rmerge | 19.5 (47.6) |
| I/σI | 4.5 (1.9) |
| Completeness (%) | 99.2 (99.9) |
| Redundancy | 3.2 (3.2) |
| Wilson-plot B value | 57.9 |
| Measured reflections | 130,322 |
| Unique reflections | 40,642 |
| Unique reflections (Rfree) | 2041 |
| Refinement | |
| Resolution (Å) | 18.07–2.90 |
| Number of reflections | 38 503 |
| Molecules/ASU | |
| Protein | 4 |
| Glycerol | 13 |
| Rwork/Rfree | 25.3/27.8 |
| Number of TLS groups | 20 |
| Number of atoms | |
| Protein | 11,851 |
| Glycerol | 78 |
| B factors | |
| Protein | 30.9 |
| LYS-PLP | 30.4 |
| Glycerol | 44.1 |
| RMS deviations | |
| Bond lengths (Å) | 0.011 |
| Bond angles (°) | 1.466 |
| MolProbity validation | |
| Ramachandran favored (%) | 98.4 |
| Ramachandran outliers (%) | 0.0 |
| Rotamer outliers (%) | 2.77 |