TABLE 1.
Data collection and refinement statistics of HbIILp-O2 structure
Statistical values for the highest resolution shell, 1.96 - 1.93 Å for data collection and 1.98 - 1.93 Å for refinement, are given in parentheses.
| Data collection | |
| Wavelength (Å) | 0.977 |
| Temperature (K) | 100 |
| Space group | P42212 |
| a = b, c (Å) | 73.92, 152.35 |
| α, β, γ (°) | 90 |
| Monomers per asymmetric unit | 2 |
| Resolution (Å) | 20.0-1.93 |
| No. of observed reflections | 338,327 |
| Redundancy | 10.5 (10.6) |
| Completeness (%) | 99.6 (100.0) |
| Rmergea (%) | 5.0 (33.6) |
| Average I/σ(II) | 40.0 (7.0) |
| Refinement | |
| R value (%) | 16.5 (17.5) |
| Rfree value (%) | 19.3 (22.5) |
| No. of reflections in working set | 30,675 (2158) |
| No. of reflections in test set | 1,643 (137) |
| No. of solvent molecules | 283 |
| Average B factor (Å2) | 30.42 |
| Root mean square deviations bond length (Å) | 0.013 |
| Root mean square deviations bond angles (°) | 1.841 |
| Ramachandran plot | |
| Most favored regions (%) | 94.8 |
| Allowed regions (%) | 5.2 |
| General allowed regions (%) | 0.0 |
| Disallowed regions (%) | 0.0 |
a
Rmerge = ∑hkl∑i|〈I〉 - Ii|/∑hkl∑i (Ii.