Table 1.
Crystallographic statistics.
| HbII-CO | Unliganded HbII | |
|---|---|---|
| Data collection | ||
| Space group | P212121 | P2221 |
| Cell dimensions | ||
| a, b, c (Å) | 92.54, 99.88, 125.24 | 94.35, 100.96, 127.17 |
| Resolution (Å) | 50–1.24 (1.29–1.24) | 50–1.45 (1.5–1.45) |
| Rsym (%) | 5.9 (38.1) | 6.7 (28.5) |
| I/σI | 29.5 (3.3) | 13.9 (2.7) |
| Completeness (%) | 98.9 (98.1) | 92.2 (90.0) |
| Redundancy | 6.2 (4.5) | 3.5 (3.2) |
| Refinement | ||
| Resolution (Å) | 30.0–1.25 | 30–1.45 |
| No. reflections | 271,903 | 187,067 |
| No. reflection test set | 14,225 | 9,800 |
| Rwork/Rfree (%) | 13.7/17.4 | 13.3/17.5 |
| No. atoms | ||
| Protein | 9,626 | 9,361 |
| Heme | 344 | 344 |
| CO ligand | 16 | 0 |
| Water | 1,984 | 1,945 |
| Phosphate ion | 0 | 4 |
| No. residues with alternate conformations | 86 | 47 |
| B-factors (Å2) | ||
| Protein | 15.1 | 12.6 |
| Heme | 13.9 | 10.4 |
| CO ligand | 14.1 | - |
| Water | 30.4 | 28.3 |
| Phosphate | - | 32.6 |
| r.m.s. deviations | ||
| Bond lengths (Å) | 0.009 | 0.009 |
| Bond angles (°) | 1.42 | 1.28 |
| Ramachandran Plot | ||
| Most favored (%) | 96.3 | 96.2 |
| Additionally allowed (%) | 3.7 | 3.8 |
| Generously allowed (%) | 0.0 | 0.0 |
| Disallowed (%) | 0.0 | 0.0 |
| Protein Data Bank ID code | 4HRR | 4HRT |
Values in parentheses are for highest-resolution shell.