4RQV
Crystal structure of PDK1 in complex with ATP and the PIF-pocket ligand RS2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 8.3.1 |
| Synchrotron site | ALS |
| Beamline | 8.3.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-04-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.1159 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 148.130, 44.480, 47.659 |
| Unit cell angles | 90.00, 100.62, 90.00 |
Refinement procedure
| Resolution | 46.843 - 1.502 |
| R-factor | 0.1333 |
| Rwork | 0.132 |
| R-free | 0.16570 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4aw1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.292 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | PHENIX (dev_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.550 |
| High resolution limit [Å] | 1.500 | 3.230 | 1.500 |
| Rmerge | 0.059 | 0.026 | 0.556 |
| Number of reflections | 46184 | ||
| <I/σ(I)> | 13.7 | ||
| Completeness [%] | 94.6 | 99.9 | 65.8 |
| Redundancy | 3.5 | 3.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291 | 21 mg/mL protein in 25 mM Tris, pH 7.5, 0.5 M sodium chloride, 1 mM DTT, 15 mM EDTA, 15 mM ATP, precipitant: 0.1 M HEPES, pH 7.5, 1.2 M sodium citrate, VAPOR DIFFUSION, HANGING DROP, temperature 291.0K |
