Table 1.
X-ray diffraction data collection and refinement statistics
| Zn-HpUreE | Ni-HpUreE | Apo-HpUreE | |||
|---|---|---|---|---|---|
| Data collection | |||||
| Beamline | BESSY BL14.2 | BESSY BL14.2 | BESSY BL14.1 | ||
| Temperature (K) | 100 | 100 | 100 | ||
| Peak | Inflection | Remote | |||
| Wavelength (Å) | 1.28183 | 1.28316 | 1.27655 | 0.91885 | 0.91841 |
| Space group | P6522 | C2221 | P212121 | ||
| Cell Constants (Å) | |||||
| a | 109.34 | 67.55 | 69.00 | ||
| b | 109.34 | 117.14 | 70.47 | ||
| c | 280.34 | 98.66 | 123.34 | ||
| Resolution (Å)(a) | 50.00 - 2.52 (2.56 - 2.52) | 50.00 - 2.59 (2.63 - 2.59) | 50.00 - 2.77 (2.82 - 2.77) | 50.00 - 1.59 (1.62 - 1.59) | 20.00 – 2.00 (2.03 – 2.00) |
| Rsym(a) | 0.092 (0.434) | 0.095 (0.586) | 0.100 (0.558) | 0.049 (0.448) | 0.060 (0.593) |
| I/σ(I)(a) | 22.4 (3.4) | 21.5 (2.3) | 20.8 (2.3) | 24.9 (2.6) | 21.6 (2.0) |
| Completeness (%)(a) | 99.9 (98.2) | 99.7 (95.9) | 99.5 (92.9) | 97.9 (87.7) | 99.7 (96.6) |
| Redundancy(a) | 9.4 (6.9) | 9.1 (5.2) | 9.0 (4.9) | 8.4 (3.2) | 5.5 (4.9) |
|
| |||||
| Refinement | |||||
| Resolution (Å) | 2.52 | 1.59 | 2.00 | ||
| No. of reflections | 33219 | 48955 | 38745 | ||
| Rwork/Rfree | 0.203/0.245 | 0.185/0.210 | 0.208/0.267 | ||
| Number of protein atoms | 4697 | 2402 | 4734 | ||
| Number of metal atoms | 2 | 1 | 0 | ||
| Number of water molecules | 186 | 154 | 100 | ||
| Average B-factor for protein atoms (Å2) | 43.815 | 33.694 | 44.327 | ||
| Average B-factor for metal atoms (Å2) | 37.275 | 28.650 | - | ||
| Root mean square deviations of bond lengths (Å) | 0.021 | 0.031 | 0.022 | ||
| Root mean square deviations of bond angles (°) | 1.909 | 2.578 | 1.947 | ||
| PDB code | 3TJ9 | 3TJ8 | 3TJA | ||
a
Values in parentheses are for the highest-resolution shell.