Table 1.
Data Collection and Refinement Statistics
| apoenzyme | inhibitor complex | |
|---|---|---|
| Collection Statistics | ||
| wavelength (Å) | 1.033 | 1.283 |
| space group | P42212 | P42212 |
| cell dimensions | ||
| a = b, c (Å) | 143.79, 104.08 | 143.08, 104.6 |
| α, β, γ (deg) | 90, 90, 90 | 90, 90, 90 |
| resolution (Å)a | 50.0–2.7 (2.8–2.7) | 50.0–2.7 (2.8–2.7) |
| no. of reflections | 23564 | 27490 |
| redundancya | 3.9 (2.5) | 10.7 (5.3) |
| completeness (%)a | 87.3 (47.2) | 95.3 (62.7) |
| Rsym (%)ab | 6.2 (30.6) | 9.4 (35.4) |
| I/σIa | 17.8 (2.8) | 20.7 (2.9) |
| χ2a | 0.96 (0.91) | 0.99 (0.97) |
| Refinement Statistics | ||
| Rwork, Rfree (%)c | 21.6, 26.9 | 20.2, 27.1 |
| Wilson B factor (Å2) | 65.3 | 72.7 |
| rmsd for bonds (Å), angles (deg) | 0.013, 1.47 | 0.012, 1.64 |
| ESU (Å)d | 0.361 | 0.321 |
| no. of atoms (protein, metal, ligand, water) | 4860, 2, 10, 30 | 4842, 2, 26, 69 |
| B factor (Å2) (protein, metal, ligand, water) | 44, 58, 49, 55 | 60, 83, 70, 62 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = ΣhΣi|Ii(h) – 〈I(h)〉|/Σ iIi(h), where Ii(h) is the intensity of an individual measurement and 〈I(h)〉 is the mean intensity of the reflection.
c
Rwork = Σh║Fobs| – |Fcalc║/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rfree was calculated for 5% of the randomly selected unique reflections omitted from structure refinement.
d
Dispersion precision indicator based on Rfree.