TABLE 2.
Crystallographic refinement statistics
The overall measure of structure quality was from PROCHECK (21).
| Crystal type A |
Crystal type B |
Crystal type C |
||||
|---|---|---|---|---|---|---|
| DR2231_Gd | DR2231_Apo1 | DR2231_Mn | DR2231_dUMP_Mg | DR2231_dUMP_Mn | DR2231_Apo2 | |
| Rcryst (%)a | 18.8 | 20.9 | 19.1 | 18.4 | 17.8 | 18.8 |
| Rfree (%)b | 23.2 | 23.2 | 23.8 | 21.1 | 21.9 | 22.5 |
| Root mean square deviations | ||||||
| Bond lengths (Å) | 0.017 | 0.013 | 0.020 | 0.010 | 0.007 | 0.02 |
| Angles (degrees) | 1.526 | 1.389 | 1.525 | 1.058 | 1.082 | 1.09 |
| Planar groups (Å) | 0.008 | 0.008 | 0.009 | 0.005 | 0.005 | 0.01 |
| Chiral centers (Å3) | 0.140 | 0.088 | 0.102 | 0.073 | 0.059 | 0.09 |
| Average B-factor (Å2) | ||||||
| Overall (Wilson B) | 25.0 (21.2) | 25.7 (20.8) | 25.6 (19.2) | 21.5 (18.6) | 24.5 (20.3) | 25.4 (23.2) |
| Main chain | 23.2 | 23.4 | 23.8 | 19.1 | 21.5 | 20.6 |
| Side chain | 26.5 | 27.6 | 27.2 | 24.4 | 27.4 | 27.8 |
| Solvent | 28.4 | 30.8 | 28.9 | 26.3 | 26.2 | 35.3 |
| Metal | 23.4 | 19.9 | 28.6 | 21.9 | ||
| Ligand | 13.2 | 13.0 | ||||
| Ramachandran plot (21) (%) | ||||||
| Most favored | 97.0 | 96.9 | 98.1 | 98.9 | 98.1 | 98.5 |
| Allowed | 3.0 | 3.00 | 1.9 | 1.1 | 1.9 | 1.5 |
| Outliers | 0.0 | 0.1 | 0.0 | 0.0 | 0.0 | 0.0 |
a Rcryst = Σhkl‖Fo| − |Fc‖/Σhkl|Fo|.
b Rfree was calculated with a small fraction (5%) of randomly selected reflections.