Table 1. X-ray Data Collection and Refinement Statistics.
| native | Se-Met | |
|---|---|---|
| Data Collectiona | ||
| space group | P212121 | P212121 |
| unit cell dimensions a, b, c (Å) | 57.5, 82.6, 116.9 | 52.8, 79.4, 113.9 |
| resolution range (Å) | 50.0–1.45(1.50–1.45) | 50.0–1.70(1.76–1.70) |
| Rmerge | 0.05 (0.37) | 0.05 (0.31) |
| I/σI | 23.0 (3.9) | 24.2 (3.8) |
| completeness (%) | 99.4 (95.2) | 99.3 (95.5) |
| redundancy | 7.1 (5.7) | 4.6 (3.7) |
| no. of unique reflections | 97666 | 53106 |
| Wilson B (Å2) | 18.5 | 23.6 |
| Refinement | ||
| Rwork/Rfree | 0.178/0.217 | 0.193/0.232 |
| no. of atoms | 4993 | 4793 |
| protein/heme | 4364 | 4033 |
| ions | 6 | 5 |
| water | 623 | 755 |
| B factor (Å2) | ||
| protein | 19.5 | 26.7 |
| heme | 15.0 | 22.8 |
| ions | 17.1 | 23.5 |
| water | 28.3 | 42.0 |
| root-mean-square deviation | ||
| bond lengths (Å) | 0.012 | 0.013 |
| bond angles (deg) | 1.38 | 1.48 |
a
Values in parentheses represent those for the highest-resolution shell.