TABLE 2.
Refinement statistics
| Parameter | apo-QORTt | QORTt-NADPH complex |
|---|---|---|
| Resolution range (Å) | 50-2.3 | 50-2.8 |
| No. of reflections in working/no. in test set | 31932/3446 | 9772/1109 |
| % of reflections of working set/test set | 89.9/9.7 | 88.1/10.0 |
| R factor (%)a | 22.4 | 21.9 |
| Rfree (%)b | 24.9 | 25.6 |
| No. of atoms | ||
| Protein | 2,143 | 2,127 |
| NADPH | 48 | |
| Sulfate | 5 | |
| Solvent | 104 | 36 |
| Avg B factor (Å2) | 27.8 | 35.2 |
| Root mean square deviations of geometry from ideal values | ||
| Bonds (Å) | 0.006 | 0.009 |
| Angles (°) | 1.4 | 1.8 |
| Dihedrals (°) | 24.5 | 24.3 |
| Impropers (°) | 1.0 | 3.7 |
| Coordinate error (Å) for σA(cross- validated σA) | 0.20 (0.27) | 0.33 (0.55) |
a
R factor = Σ∥Fo| − |Fc∥/Σ|Fo|.
b
Rfree is the R factor computed for the test set of reflections omitted from the refinement process (1).