Table 2. Data collection and structure refinement statistics.
| Ligand | BdiUng native | Selenomethionine-labelled BdiUng | Uracil bound BdiUng | Xanthine bound BdiUng |
|---|---|---|---|---|
| X-ray source | 7A, PAL | 7A, PAL | Home source | 5C, PAL |
| Space group | P212121 | P212121 | C121 | P212121 |
| Unit cell dimension | ||||
| a, b, c (Å) | 70.65, 90.03, 255.67 | 70.95, 90.06, 256.26 | 209.53, 89.63,143.78 | 70.02, 89.90, 255.34 |
| α, β, γ (°) | 90.00, 90.00, 90.00 | 90.00, 90.00, 90.00 | 90.00, 96.20, 90.00 | 90.00, 90.00, 90.00 |
| Resolution (Å) | 1.95 | 2.28 | 2.86 | 2.80 |
| R sym (%)a,b | 13.2 (56.7) | 6.5 (60.8) | 14.0 (33.3) | 14.0 (52.8) |
| I/σ(I) | 13.34 (1.78) | 21.39 (9.41) | 09.67 (3.43) | 15.13 (4.59) |
| Completeness (%) | 98.71 | 91.73 | 83.20 | 99.91 |
| Redundancy | 4.0 (3.2) | 7.0 (6.5) | 2.7 (3) | 7.0 (6.3) |
| Refinement | ||||
| Resolution (Å) | 1.95 | 2.28 | 2.86 | 2.80 |
| Unique reflection | 117958 | 70019 | 50734 | 40422 |
| R work/Rfree (%)c | 24.98/28.93 | 18.20/21.08 | 25.25/30.21 | 22.47/24.67 |
| rmsd | ||||
| Bond lengths (Å)/angles (°) | 0.009/1.30 | 0.010/1.22 | 0.009/1.00 | 0.015/1.00 |
| Average B values (Å2) | 47.40 | 33.20 | 24.80 | 41.10 |
| Ramachandran plot (%) | ||||
| Favoured region | 96.60 | 96.50 | 95.00 | 96.50 |
| Allowed region | 3.40 | 3.50 | 5.00 | 3.50 |
| PDB code | 5GN2 | 5GN3 | 5GNW | 5GRK |
aNumbers in parentheses are statistics from the highest-resolution shell.
bRsym=∑|Iobs−Iavg|/Iobs, where Iobs is the observed intensity of individual reflection and Iavg is the average over symmetry equivalents.
cRwork=∑||Fo|−|Fc||/∑|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated using 5% of the data.