Table 1.
Crystallographic Data Collection and Refinement
| PDB: 4Z4P | |
|---|---|
| Data Collection | |
| Space group | P21 |
| Cell Dimensions | |
| a, b, c (Å) | 38.3, 40.7, 51.0 |
| α, β, γ (°) | 90.0, 91.8, 90 |
| Resolution (Å) | 2.20 |
| Rmerge | 0.063 (0.21)a |
| Mean I/σI | 17.3 (8.3)a |
| Completeness (%) | 98.9 (98.5)a |
| Redundancy | 5.4 (5.5)a |
| Wilson B factor | 30.3 |
| Refinement | |
| Resolution (Å) | 2.20 |
| No. of reflections | 11,491 |
| Rworkb/Rfreec | 18.6/24.0 |
| No. of atoms | |
| Total | 1,422 |
| Protein | 1,361 |
| Ligand/ion | 1 |
| Water | 60 |
| B factors (Å2) | |
| Protein | 36.5 |
| Ligand | 36.6 |
| Water | 33.4 |
| Root-mean-square deviations | |
| Bond lengths (Å) | 0.01 |
| Bond angles (°) | 1.17 |
| Structure Validation (%) | |
| Ramachandran outliers | 0.6 |
| Ramachandran favored | 94.3 |
| Rotamer outliers | 0 |
a
The average value is across the resolution range while that in parentheses is the value for the highest-resolution bin (2.3–2.2 Å).
b
Rwork = Σ | |Fo| − |Fc| |/Σ |Fo|.
c
Rfree = ΣT | |Fo| − |Fc| |/ΣT |Fo|, where T is a test dataset of 5% of the total reflections randomly chosen and set aside before refinement.