TABLE 1.
Data collection and refinement statistics
| Parameter | Value(s) |
|
|---|---|---|
| APO-HCBA1 | HCBA1·fMN | |
| Data collection statistics | ||
| Unit cell parameters | a = 112.1 Å, b = 139.3 Å, c = 169.0 Å, α=β=γ=90° | a = 112.4, b = 139.8, c = 171.1, α=β=γ=90° |
| Space group | C2221 | C2221 |
| Wavelength (Å) | 0.97903 | 0.97903 |
| Resolution (Å) | 50–2.50 (2.54–2.50) | 50–3.21 (3.26–3.20) |
| Total no. of reflections | 279,434 | 146,282 |
| No. of unique reflections | 45,809 | 22,164 |
| Completeness (%) | 98.2 (97.5) | 99.8 (99.9) |
| Redundancya | 6.1 (6.1) | 6.6 (6.7) |
| Avg I/σ(I) | 14.6 (3.6) | 5.0 (2.2) |
| Rmergeb | 0.117 (0.530) | 0.194 (0.561) |
| Refinement statistics | ||
| No. of reflections in working set | 40,564 | 19,940 |
| No. of reflections in test set | 2,135 | 1,050 |
| Rwork/Rfree (%)c | 23.4/29.1 | 24.7/28.9 |
| RMSD bond (Å) | 0.017 | 0.010 |
| RMSD angle (°) | 1.80 | 1.63 |
| Ramachandran plot | ||
| Favored regions (%) | 97.44 | 94.82 |
| Allowed regions (%) | 2.34 | 4.82 |
| Outlier regions (%) | 0.22 | 0.36 |
a
Average number of observations of each reflection.
b
Rmerge = ΣhΣi|Ii(h) − [I(h)]|/ΣhΣi[Ii(h)], where Ii(h) is an individual intensity measurement and [Ii(h)] is the average intensity for all measurements of the reflection.
c
Rwork = Σ‖Fobs|−|Fcalc‖/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated as Rwork using a randomly selected subset of ∼5% of unique reflections not used for structure refinement.