Table 2.
Summary of crystal parameters, data collection and refinement statistics for PDB entry 6E7F.
| PDB ID | 6E7F (apo-ΔIPMK) |
|---|---|
| Space group | P 21 21 2 |
| Unit cell parameters (Å) | a = 95.66, b = 109.36, c = 73.6 |
| Data collection | |
| Wavelength (Å) | 0.97872 |
| Resolution range (Å) | 43.82–2.5 (2.589–2.5) |
| Number of observations | 167,813 |
| Number of unique reflections | 26,381 (2,694) |
| Completeness (%) Multiplicity | 99.96 (100.0) 6.4 (5.3) |
| Mean I/σ(I) | 18.76 (4.25) |
| R merge | 0.08007 (0.3281) |
| R meas | 0.08719 (0.362) |
| R pim | 0.03411 (0.1499) |
| Model and refinement statistics | |
| Resolution (Å) | 2.50 |
| Number of reflections (total) | 27,376 (2,694) |
| Number of reflections (test) | 1,364 (131) |
| R work | 0.2274 (0.2967) |
| R free | 0.2824 (0.3549) |
| Stereochemical parameters | |
| RMSD bond length (Å) | 0.01 |
| RMSD bond angle (°) | 1.37 |
| Average isotropic B value, (Å2) | 57 |
| Average isotropic B value, macromolecules (Å2) | 56.86 |
| Average isotropic B value, ligands (Å2) | 114.22 |
| Average isotropic B value, solvent (Å2) | 52.61 |
| Number of non-hydrogen atoms | 3,923 |
| Number of macromolecule atoms | 3,836 |
| Number of solvent atoms | 72 |
| Number of ligand atoms | 15 |
| Number of protein residues | 469 |
| Ramachandran favored (%) | 92.56 |
| Ramachandran allowed (%) | 6.13 |
| Ramachandran outliers (%) | 1.31 |
| Clashscore | 17.73 |
Outermost shell shown is shown in parentheses.