Table 1. Data collection and refinement statistics of PDK3–L2 structures.
| apo | +ADP | +ATP | |
|---|---|---|---|
| Data collectiona | |||
| Space group | P6522 | P6522 | P6522 |
| Unit cell (Å) | |||
| a=b | 120.81 | 120.75 | 120.90 |
| c | 238.59 | 239.15 | 240.09 |
| Wavelength (Å) | 1.54 | 1.0 | 1.0 |
| Resolution (Å) | 2.60 | 2.48 | 2.63 |
| Measurements | 316129 | 422583 | 231967 |
| Unique reflections | 32529 | 37324 | 31079 |
| Completeness (%) | 100 (100) | 99.8 (100) | 98.6 (97.2) |
| R-merge (%)b | 5.3 (54.7) | 3.8 (54.6) | 5.9 (54.2) |
| 〈I〉/〈σ(I)〉 | 28.7 (3.9) | 54.1 (3.5) | 30.0 (2.1) |
| Multiplicity | 9.7 (8.7) | 11.3 (9.1) | 7.5 (5.1) |
| Refinementa | |||
| No. of reflections (work/test) | 30805/1645 | 35738/1494 | 29477/1566 |
| No. of atoms (Mean B value (Å2)) | |||
| Protein | 3803 (62.3) | 3803 (64.2) | 3849 (66.6) |
| Solvents | 53 (46.6) | 67 (52.5) | 56 (52.3) |
| Nucleotide | — | 27 (74.4) | 31 (45.7) |
| Hetero compound | 12 (72.5) | 14 (59.0) | 14 (66.7) |
| R-work (%)c | 21.0 (33.8) | 21.0 (38.9) | 20.4 (40.7) |
| R-free (%)c | 24.8 (38.7) | 23.4 (39.9) | 23.0 (47.8) |
| RMSD | |||
| Bond length (Å) | 0.016 | 0.019 | 0.015 |
| Bond angle (°) | 1.700 | 1.685 | 1.731 |
| Ramachandran plot | |||
| Most favored (%) | 90.4 | 91.4 | 90.3 |
| Allowed (%) | 9.6 | 8.6 | 9.7 |
| Disallowed (%) | 0 | 0 | 0 |
| aValues in parentheses refer to data in the highest resolution shell unless otherwise indicated. | |||
| bR-merge=∑hkl ∑j∣Ij–〈I〉∣/∑hkl ∑j Ij, where 〈I〉 is the mean intensity of j observations from a reflection hkl and its symmetry equivalents | |||
| cR-work=∑hkl∣∣Fobs∣–k∣Fcalc∣∣/∑hkl∣Fobs∣; R-free=R-work for 4–5% of reflections that were omitted from refinement | |||