Table 1.
Summary of data collection and structure refinement.
| Data set | HasAp – Heme complex |
|---|---|
| Space group | P31 |
| Unit cell dimensions (Å) | a=47.7 b=47.7 c=141.3 α=β=90° γ=120° |
| Protein atoms | 2 × 1327 |
| average main chain B-factor = 15.9 Å2] | |
| Ligands | Heme (2 ×43 atoms) |
| [average B-factor = 14.5 Å2] | |
| Solvent molecules | 250 |
| [average B-factor = 31.9 Å2] | |
| rmsda bonds (Å) | 0.011 |
| Rmsd angles (°) | 1.6 |
| Resolution range | 12-1.7 (1.8-1.7) |
| Unique reflections | 36833 (5430) |
| Completeness (%) | 93.1 (87.6) |
| I/σI | 22.2 (12.7) |
| Rmerge b(%) | 3.1 (6.3) |
| Rcryst c(%) | 16.6 |
| Rfree d (%) | 18.9 |
Values in parentheses refer to the highest resolution shell.
a
rmsd: root mean square deviation from ideal values.
b
Rmerge = 100 × Σ hΣi |Ihi - Ih| / ΣhiIhi where h are unique reflection indices.
c
Rcryst = 100 × Σ |Fobs-Fmodel | / ΣFobs where Fobs and Fmodel are observed and calculated structure factor amplitudes.
d
Rfree is Rcryst calculated for 1105 randomly chosen unique reflections, which were excluded from the refinement.