Table 1.
Crystallographic data and refinement statistics for VZHE-039 bound Hb complex.
| Data collection statistics | |
|---|---|
| Space group | P212121 |
| Unit-cell a, b, c (Å) | 62.78, 83.63, 105.00 |
| Resolution (Å) | 29.34- 2.1 (2.18- 2.1) |
| Unique reflections | 31,379 |
| Redundancy | 4.62 (4.47) |
| Completeness (%) | 96.3 (95.40) |
| Average I/σ(I) | 12.4 (3.9) |
| Rmerge (%)a | 6.8 (34.2) |
| Refinement statistics | |
| Resolution (Å) | 29.34–2.1 |
| No. of reflections | 31,350 |
| Rwork (%) | 19.72 |
| Rfree (%)b | 25.82 |
| R.m.s.d. bonds (Å) | 0.003 |
| R.m.s.d. angles (°) | 0.696 |
| Dihedral angles | |
| Most favored (%) | 96.11 |
| Allowed (%) | 3.71 |
| Average B (Å2)/atoms | |
| All atoms | 31.00 |
| Macromolecule | 30.70 |
| VZHE-039 | 28.00 |
| Water | 35.30 |
aRmerge = ΣhklΣi|Ii(hkl) − < I(hkl) >|/ΣhklΣiIi(hkl).
bRfree was calculated from 5% randomly selected reflection for cross-validation. All other measured reflections were used during refinement.