Table 1.
Data collection and refinement statistics of COHb S. Numbers in parentheses are for the highest resolution shell.
| Data Collection | |
| Space group | P41212 |
| Unit-cell a, b, c (Å) | 53.35, 53.35, 191.07 |
| Resolution (Å) | 53.35-1.76 (1.82-1.76) |
| Unique reflections | 27374 (2014) |
| Redundancy | 4.76 (1.81) |
| Completeness (%) | 95.9 (72.9) |
| Average I/σ(I) | 14.7 (3.9) |
| Rmerge (%)a | 6.2 (17.5) |
| Refinementb | |
| Resolution (Å) | 29.61-1.76 (1.82-1.76) |
| No. of reflections | 27308 (2013) |
| Rwork (%) | 19.3 (29.8) |
| Rfree (%) | 24.3 (35.2) |
| R.m.s.d. bonds (Å) | 0.011 |
| R.m.s.d. angles (°) | 1.9 |
| Dihedral angles | |
| Most favored (%) | 96.1 |
| Allowed (%) | 3.9 |
| Average B (Å2) / atoms | |
| All atoms | 27.7 |
| Protein | 25.4 |
| Hemes | 22.6 |
| CO | 16.5 |
| Toluene | 40.2 |
| Phosphate | 48.9 |
| Water | 39.2 |
| PDB ID code |
a
Rmerge = ΣhklΣi|Ii(hkl) – <I(hkl)>|/ΣhklΣiIi(hkl).
b
Rfree was calculated from 5% randomly selected reflection for cross-validation. All other measured reflections were used during refinement.