Table 4.
Data collection and refinement statistics
| Native | |
|---|---|
| Beamline and detector | DLS I04, PILATUS 6 M |
| Space group | P 21 |
| Unit cell parameters (Å, °) | a = 38.10, b = 77.75, c = 44.92, β = 109.64 |
| Resolution (Å) | 28.62–1.15 (1.19–1.15) |
| Unique reflections | 86,403 (8,002) |
| Completeness (%) | 99.0 (91.6) |
| Multiplicity | 5.0 (3.6) |
| Rmerge (%)a | 3.63 (44.6) |
| Rmeas (%)b | 4.05 (48.6) |
| CC1/2 | 1 (0.795) |
| 〈I/σ(I)〉 | 18.4 (2.4) |
| Wilson plot B (Å2) | 12.0 |
| Refinement | |
| Resolution limits (Å) | 28.62–1.15 (1.19–1.15) |
| R-factor (%)c | 14.5 (24.7) |
| No. reflections | 86396 |
| Free R-factor (%)d | 17.4 (27.6) |
| Model composition | |
| Non-hydrogen protein atoms | 2,274 |
| Solvent molecules | 431 |
| FAD ligand | 105 |
| Model r.m.s. deviations from ideality | |
| Bond lengths (Å) | 0.009 |
| Bond angles (°) | 1.38 |
| Model completeness and validation | |
| Regions omitted | 1–8 and 20–23 |
| Mean B values (Å2)e | |
| Protein | 16.9 |
| Solvent molecules | 30.2 |
| FAD ligand | 18.6 |
| Ramachandran plot | |
| Most favored regions (%) | 100.0 |
aRmerge = merging R-factor, (Σhkl Σi |Ii(hkl) − 〈I(hkl)〉|)/(Σhkl ΣiI(hkl)) × 100%.
b Rmeas = redundancy independent R-factor, Σh [Nhkl/(Nhkl−1)]1/2 Σi|Ii(hkl) − 〈I(hkl) 〉|/Σhkl ΣiIi(hkl) × 100%, where I is the observed intensity, 〈I〉 is the average intensity of multiple observations from symmetry-related reflections, and Nhkl is their multiplicity (58).
c R-factor = Σhkl‖Fo|−|Fc‖/Σhkl|Fo|, where |Fo| and |Fc| are the observed and calculated structure factor amplitudes, respectively.
d Free R-factor is the cross-validation R-factor computed from a randomly chosen subset of 5% of the total number of reflections, which were not used during the refinement.
e Calculated from the equivalent isotropic B values.