TABLE 1.
Data collection, structure refinement, and model building statistics
Values in parenthesis correspond to the highest resolution shell. Rwork = Σ‖Fcalc| − |Fobs‖/Σ|Fobs| × 100, where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively. Rfree was calculated for 5% of the reflections randomly chosen for each data set. AU, asymmetric unit.
| Crystal sample | mAOX3 |
|---|---|
| Beamline (ESRF) | ID14-1 |
| Wavelength (Å) | 0.934 |
| Unit cell parameters (Å, °) | a = 90.9, b = 135.3, c = 147.4 |
| α = 78.2, β = 77.7, γ = 89.9 | |
| Space group | P1 |
| Number of molecules in the AU | 4 |
| Matthews coefficient (Å3/Da) | 3.23 |
| Solvent content (%) | 61.5 |
| Resolution limits (Å) | 49.9-2.9 |
| No. of observations | 219,268 (20,892) |
| No. of unique observations | 133,319 (16,784) |
| Multiplicity | 1.6 (1.2) |
| Completeness (%) | 89.8 (77.3) |
| Rpim (%) | 5.6 (13.9) |
| Rsym (%) | 5.7 (33.8) |
| I/σ (I) | 9.6 (3.6) |
| CC1/2 outer shell (no. pairs) (24) | 0.911 (n = 1214 pairs) |
| Rfree (%) | 27.02 |
| Rfactor (%) | 24.37 |
| Number of water molecules | 654 |
| Average B factor for all atoms (Å2) | 42.7 |
| Root mean square deviation from ideal geometry | |
| Bond lengths (Å) | 0.013 |
| Bond angles (°) | 1.21 |