Table 1.
Crystallographic data collection and refinement statistics. The two structures are orthorhombic, space group I222.
| Complex structure | [UOX/UA/CN] | [UOX/8-AZA/CN] |
| Unit cell parameters (Å) | ||
| a = | 79.94 | 79.72 |
| b = | 94.99 | 95.10 |
| c = | 104.29 | 103.96 |
| Resolution range (Å) * | 30 – 1.8 (1.9 – 1.8) | 30 – 1.6 (1.7 – 1.6) |
| No of measured reflections* | 147 946 (20 420) | 255 591 (36 780) |
| No of unique reflections* | 35 679 (5250) | 51 972 (7545) |
| Rmerge (%) overall * | 6.4 (22.6) | 4.4 (10.4) |
| Completeness (%) * | 96.6 (98.4) | 99.5 (100) |
| Redundancy * | 4.1 (3.9) | 4.9 (4.9) |
| Refinements: | ||
| Rwork (%)# | 21.8 | 20.0 |
| Rfree (%)¥ | 24.0 | 22.2 |
| No of waters | 234 | 279 |
| Average thermal factors (Å2) | ||
| Main chain atoms: | 16.6 | 14.7 |
| Side-chain atoms: | 21.2 | 18.7 |
| Water molecules: | 25.2 | 26.3 |
| Ligands | (CN-): 15.5 (Urate): 13.4 | (W1): 10.6 (8-AZA): 11.2 |
| Rms Deviations: | ||
| Bond distances (Å) | 0.006 | 0.005 |
| Bond angles (°) | 1.3 | 1.4 |
| Planes (Å) | 0.21 | 0.19 |
| Chiral Volumes (Å3) | 0.030 | 0.035 |
| PDB access number | 3BJP | 3BK8 |
* Last shell values are given in parentheses.
# The crystallographic R-factor is defined as ∑|Fo| - |Fc|/∑|Fo|
¥Calculated using 8 percent of the native data, which were randomly chosen and excluded from refinements