5J71
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS35
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-07-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.000 |
| Spacegroup name | I 41 2 2 |
| Unit cell lengths | 110.746, 110.746, 228.584 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 33.222 - 1.650 |
| R-factor | 0.184 |
| Rwork | 0.184 |
| R-free | 0.19710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mpc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.057 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.680 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.049 | 0.949 |
| Number of reflections | 85125 | |
| <I/σ(I)> | 47 | 2.65 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 11.3 | 11.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 293 | 0.9 M ammonium tartrate, 0.1 M sodium acetate pH 4.6 |
