Table 4. Data Collection and Refinement Statistics for Eg5–25 and Eg5–29 Complexes.
| Eg5–25b | Eg5–29a,b | |
|---|---|---|
| unit cell dimensions | ||
| a (Å) | 145.72 | 158.61 |
| b (Å) | 156.20 | 158.61 |
| c (Å) | 170.00 | 158.61 |
| γ (deg) | 90 | 90 |
| space group | P212121 | I213 |
| beamline/detector | ID23-1/ADSC Q315R | I23-2/MAR 225 |
| molecules per asymmetric unit | 7 | 1 |
| resolution range (Å) | 30.0–2.75 | 30–2.75 |
| no. of unique reflections | 98930 (14132) | 17322 (2496) |
| completeness (%) | 97.7 (96.6) | 99.8 (99.8) |
| multiplicity | 5.4 (5.5) | 5.8 (5.4) |
| Rsym (%) | 9.4 (57.7) | 8.3 (60.9) |
| I/σ(I) | 13.0 (2.7) | 12.2 (3.2) |
| Wilson B (Å2)/DPIc (Å) | 70.75/0.33 | 77.98/0.27 |
| Refinement Statistics | ||
| Rwork/Rfree (%) | 22.06/28.04 | 19.76/24.30 |
| average B factors | ||
| overall | 64.67 | 66.54 |
| main chain/side chain | 63.94/65.39 | 65.34/67.72 |
| no. of. ADP/inhibitor/water | 7/7/302 | 1/1/41 |
| rmsdd in bond length (Å) | 0.013 | 0.012 |
| rmsdd in bond angle (deg) | 1.70 | 1.75 |
a
The racemic mixtures were used for crystallization.
b
Values in parentheses pertain to the highest resolution shell.
c
DPI: diffraction-component precision index.55
d
rmsd is the root-mean-square deviation from ideal geometry.