Table 1.
Data Collection and Refinement Statistics of Carbonmonoxy Hb in Complex with VZHE004a
| Data Collection Statistics | |
| space group | P212121 |
| unit cell a, b, c (Å) | 62.64, 83.32, 104.95 |
| resolution (Å) | 29.32–1.85 (1.92–1.85) |
| unique reflections | 47163 |
| redundancy | 4.28 (3.71) |
| completeness (%) | 99.1 (96.5) |
| average I/σ(I) | 21.5 (6.5) |
| Rmergeb(%) | 3.8 (17.3) |
| Refinement Statistics | |
| resolution (Å) | 29.32–1.85 (1.97–1.85) |
| No. of reflections | 47094 (7239) |
| Rwork (%) | 17.9 (28.8) |
| Rfreec(%) | 22.3 (36.0) |
| rmsd bonds (Å) | 0.007 |
| rmsd angles (deg) | 1.7 |
| dihedral angles | |
| most favored (%) | 96.64 |
| allowed (%) | 3.0 |
| average B (Å2)/atom | |
| all atoms | 28.4 |
| protein | 24.2 |
| hemes | 21.6 |
| VZHE004 | 37.1 |
| PDB ID code | 5URC |
a
Numbers in parentheses are for the highest resolution shell.
b
Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl).
c
Rfree was calculated from 5% randomly selected reflection for cross-validation. All other measured reflections were used during refinement.