TABLE 1.
Serial x‐ray data collection and refinement statistics.
| Free hNQO1 | hNQO1‐NAD+/H | |
|---|---|---|
| Data collection statistics | ||
| X‐ray source/beamline | ID29 | ID29 |
| No. chips used | 5 | 6 |
| Data collection time (min) | 40 | 48 |
| Wavelength (Å) | 1072 Å | 1072 Å |
| Temperature (K) | 295 K | 295 K |
| Detector | JUNGFRAU 4M | JUNGFRAU 4M |
| Space group | P212121 | P212121 |
| a, b, c (Å) | 62.0, 108.0, 200.0 | 61.1, 106.8, 196.0 |
| α, β, γ (°) | α = β = γ = 90 | α = β = γ = 90 |
| Resolution range (Å) | 100.0–2.5 Å (2.56–2.50 Å) | 98.0–2.7 Å (2.77–2.70 Å) |
| Completeness (%) | 97.1% (96.0%) | 100.0% (100.0%) |
| CC* (%) | 0.989 (0.532) | 0.977 (0.523) |
| Multiplicity | 154.1 (42.3) | 95.4 (33.9) |
| Rsplit | 14.2 (150.3) | 15.4 (97.6) |
| Avg. I/σ (I) | 9.9 (1.8) | 7.6 (0.8) |
| Overall B factor from Wilson plot (Å2) | 73.7 | 75.6 |
| Refinement statistics | ||
| Resolution range (Å) | 100.0–2.5 Å (2.56–2.50 Å) | 98.0–2.7 Å (2.77–2.70 Å) |
| No. of reflections, working set | 41,455 | 32,476 |
| No. of reflections, test set | 4581 | 3618 |
| Rwork/Rfree (%) | 19.87%/23.87% | 19.85%/24.25% |
| No. of non‐H atoms | ||
| Protein | 8996 | 9024 |
| Water | 50 | 17 |
| Others | 15 | – |
| Ligands | 208 | 296 |
| R.m.s. deviations | ||
| Bond length (Å) | 0.006 | 0.005 |
| Bond angles (°) | 1.372 | 1.178 |
| Average B factors (Å2) | 70.0 | 66.0 |
| Ramachandran plot | ||
| Favored (%) | 97% | 96% |
| Allowed (%) | 3% | 4% |
| Outliers (%) | 0% | 0% |
| PDB code | 8RFN | 8RFM |
Note: Values for the outer shell are given in parentheses.