Table 2.
X-ray data collection and refinement statistics for HpSP–αβHb–IsdHN2-N3
| Data collection | |
| Space group | P212121 |
| Cell dimensions | |
| a, b, c (Å) | 83.54, 86.74, 218.15 |
| α, β, γ (°) | 90, 90, 90 |
| Wavelength | 1.03 |
| Resolution (Å) | 50–2.9 (3.0–2.9)a |
| No. of total reflections | 463,827 |
| No. of unique reflections | 35,967 |
| Redundancy | 12.90 (13.95) |
| Completeness (%) | 100.0 (100.0) |
| I/σI | 15.12 (1.11) |
| CC½ | 99.8 (42.0) |
| Rmeas | 8.4 (296.5) |
| Refinement | |
| Resolution (Å) | 50–2.9 |
| Rwork/Rfreeb | 23.46/26.95 |
| Root-mean-square deviation | |
| Bond lengths | 0.006 |
| Bond angles | 1.120 |
| No. of atoms | |
| Proteins | 9,621 |
| Ligands | 86 |
| Waters | 0 |
| Average B-factors | |
| Hb | 114.96 |
| Hp | 111.96 |
| IsdHN2-N3 | 151.31 |
| Ligands | 126.19 |
| Geometry (%) | |
| Favored region | 86.7 |
| Allowed region | 12.9 |
| Outliers | 0.4 |
a The numbers in parentheses are values for the highest resolution shell.
b Rwork = Σ||Fobs| − |Fcalc||/Σ|Fobs|. Rfree = Σ||Fobs| − |Fcalc||/Σ|Fobs|, where all reflections belong to a test set of randomly selected data.