Table 1.
Data collection and refinement
| PDB ID | 7QGT | ||
|---|---|---|---|
| Ligand | PLP (chain A), AOAA-PLP (chain B) | ||
| Data collection | |||
| Beamline | Diamond Light Source I03 | ||
| Wavelength [Å] | 0.97628 | ||
| Space group | I222 | ||
| Unit cell parameters [Å] | 125.6 | 134.6 | 169.3 |
| α = β = γ [°] | 90 | ||
| Overall | Inner shell | Outer shell | |
| Resolution range [Å] | 100–2.69 | 100–9.1 | 2.92–2.69 |
| Total number of observations | 260,805 | 14,713 | 13,972 |
| Total number unique | 22,433 | 1120 | 1123 |
| Rmerge (%) | 37.2 | 7.3 | 194 |
| I/σ(I) | 6.5 | 21.8 | 1.4 |
| Completeness (spherical) | 55.9 | 99.7 | 12.9 |
| Completeness (ellipsoidal) | 92.9 | 99.7 | 62.9 |
| Multiplicity | 11.6 | 13.1 | 12.4 |
| CC(1/2) | 0.988 | 0.998 | 0.668 |
| Refinement | |||
| Rwork (%) | 21.5 | ||
| Rfree (%) | 25.0 | ||
| Wilson Bfactor [Å2] | 58.4 | ||
| Average total B factor (Å2) | 48.3 (Chain A) | ||
| 52.5 (Chain B) | |||
| Average ligand B factor (Å2) | 35.0 (Chain A) | ||
| 42.2 (Chain B) | |||
| R.m.s.d. bond length (Å) | 0.008 | ||
| R.m.s.d. bond angle (°) | 0.86 | ||
| Ramachandran outliers (%) | 0 | ||
| Ramachandran favored (%) | 97.3 | ||