TABLE 1.
Data collection and refinement statistics
| apo-NeHAO | Juglone-bound NeHAO | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 1.0000 | 1.0000 |
| Space group | P212121 | P21212 |
| Unit cell parameters [a, b, c (Å)] | 141.2, 141.9, 213.1 | 139.3, 141.1, 106.1 |
| Resolution (Å) | 50.0–1.99 (2.10–1.99) | 50.0–2.78 (2.96–2.78) |
| Rmergea | 0.198 (1.374) | 0.368 (1.848) |
| Redundancy | 7.0 (6.7) | 7.8 (7.7) |
| Completeness (%) | 99.8 (99.2) | 99.9 (99.8) |
| No. of unique reflections | 567,408 (91,130) | 101,458 (16,383) |
| Mean I/σ (I) | 8.3 (1.3) | 6.7 (1.3) |
| CC1/2 | 0.995 (0.544) | 0.980 (0.622) |
| Refinement | ||
| Resolution (Å) | 46.18–1.99 | 46.77–2.78 |
| Rwork / Rfree | 0.163/0.200 | 0.256/0.292 |
| No. of atoms | ||
| Protein | 27,024 | 13,300 |
| Water | 2,501 | 114 |
| Ligand | 2,064 (c-type HEM) | 1,032 (c-type HEM) |
| 174 (polyethylene glycol) | 49 (polyethylene glycol) | |
| 26 (juglone) | ||
| RMSDs | ||
| Bond length (Å) | 0.011 | 0.003 |
| Bond angle (°) | 1.445 | 1.018 |
| Ramachandran (%) | ||
| Favored | 97.28 | 95.86 |
| Allowed | 2.69 | 3.96 |
| Outliers | 0.03 | 0.18 |
| Mean B factors (Å2) | ||
| Protein | 33.49 | 65.06 |
| Water | 38.90 | 28.32 |
| Ligands | 24.52 (c-type HEM) | 45.70 (c-type HEM) |
| 56.08 (polyethylene glycol) | 62.83 (polyethylene glycol) | |
| 61.95 (juglone) | ||
| PDB ID | 6M0Q | 6M0P |
a
Rmerge = ΣhklΣi|Ii(hkl) – <Ii(hkl)>| / ΣhklΣiIi(hkl), where i is the number of observations of a given reflection and I(hkl) is the average intensity of the i observations. Rfree was calculated with a 5% fraction of randomly selected reflections evaluated from refinement. The highest resolution shell is shown in parentheses.