Table 1. Data-collection and refinement statistics for carbonmonoxy Hb in complex with TD-7.
Values in parentheses are for the highest resolution shell.
| Data-collection statistics | |
| Space group | P212121 |
| Unit-cell parameters (Å) | a = 62.70, b = 83.40, c = 104.93 |
| Resolution (Å) | 29.34–1.90 (1.97–1.90) |
| Unique reflections | 43079 |
| Multiplicity | 4.13 (3.68) |
| Completeness (%) | 97.8 (95.0) |
| Average I/σ(I) | 15.7 (3.8) |
| R merge † (%) | 4.7 (33.6) |
| Refinement statistics | |
| Resolution (Å) | 29.34–1.90 (2.02–1.90) |
| No. of reflections | 42867 (6491) |
| R work (%) | 19.5 (32.2) |
| R free ‡ (%) | 24.9 (37.2) |
| R.m.s.d., bonds (Å) | 0.007 |
| R.m.s.d., angles (°) | 1.7 |
| Dihedral angles | |
| Most favored (%) | 96.29 |
| Allowed (%) | 3.53 |
| Average B factors (Å2) | |
| All atoms | 33.81 |
| Protein | 32.07 |
| Hemes | 29.61 |
| TD-7 | 45.25 |
| Water | 43.92 |
| PDB code | 6di4 |
†
R
merge = 
.
‡
R free was calculated from a randomly selected 5% of reflections for cross-validation. All other measured reflections were used during refinement.