Table 4. Crystallographic Data Collection and Refinement Statistics.
| F429H/4-CPI | |
|---|---|
| ligand | 4-CPI |
| Data Collection | |
| beamline | BNL X29 |
| wavelength (Å) | 1.07500 |
| space group | P3121 |
| cell dimensions | |
| a, b, c (Å) | 91.492, 91.492, 150.380 |
| α, β, γ (deg) | 90, 90, 120 |
| resolution range (Å) | 79.2–2.4 |
| no. of unique reflections | 28505 |
| completeness (high) (%) | 97.7 (78.7) |
| redundancy | 6.0 (5.7) |
| I/σ (high) | 27.0 (3.4) |
| Rmerge (high) (%) | 6.1 (54.2) |
| Refinement | |
| resolution range (Å) | 38.3–2.4 |
| no. of reflections | 28396 |
| no. of reflections in test set | 2860 |
| Rwork/Rfree (%) | 21.29/24.30 |
| no. of molecules per asymmetric unit | 1 |
| no. of protein atoms | 7268 |
| no. of heteroatoms | 198 |
| no. of solvent atoms | 106 |
| average B factor (Å2) | 75.46 |
| Ramachandran plot (%) | |
| preferred | 97.1 |
| allowed | 2.9 |
| outliers | 0.0 |
| rmsd for bond lengths (Å) | 0.01 |
| rmsd for bond angles (deg) | 0.97 |