TABLE 2.
Diffraction data and refinement statistics
| Parametera | Value(s) for the following: |
|
|---|---|---|
| KpDHFR/NADPH/compound 4 | KpDHFR/NADPH/compound 3 | |
| PDB ID or accession no. | 4OR7 | 4OSG |
| Space group | P3221 | P1 |
| No. of monomers in asymmetric unit | 1 | 4 |
| Unit cell | ||
| a, b, c (Å) | 61.161, 61.161, 105.426 | 36.12, 74.21, 82.53 |
| α, β, γ (°) | 90, 90, 120 | 67.94, 77.70, 75.92 |
| Resolution (range) (Å) | 37.4–1.76 (1.81–1.76) | 39.3–2.7 (2.77–2.70) |
| Completeness (%) (last shell) | 99.99 (100) | 94.18 (94.96) |
| No. of unique reflections | 25,725 (2,538) | 19,765 (2,017) |
| Redundancy | 8.2 (8.3) | 1.67 (1.66) |
| Rsym (last shell) | 0.072 (0.430) | 0.049 (0.331) |
| <I/σ> (last shell) | 13.3 (1.6) | 13.4 (2.1) |
| R-factor/Rfree | 0.2103/0.2504 | 0.2390/0.2483 |
| No. of atoms (protein, ligands, solvent) | 1,407, 73, 233 | 5,056, 330, 13 |
| RMS deviation bond lengths (Å), angles (°) | 0.013, 2.13 | 0.013, 2.22 |
| Avg B-factor for protein (Å2) | 17.6 | 86.9 |
| Avg B-factor for ligand (Å2) | 18.8 | 93.1 |
| Avg B-factor for solvent molecules (Å2) | 29.8 | 62.6 |
| Residues in most favored regions (%) | 91.7 | 90.8 |
| Residues in additional allowed regions (%) | 8.3 | 9.2 |
| Residues in generously allowed regions (%) | 0 | 0 |
| Residues in disallowed regions (%) | 0 | 0 |
a
RMS, root mean square.