5J6A
Crystal structure of pyruvate dehydrogenase kinase isoform 2 in complex with inhibitor PS46
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 | 2015-03-18 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97918 |
| Spacegroup name | P 64 |
| Unit cell lengths | 109.389, 109.389, 84.420 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 31.513 - 2.045 |
| R-factor | 0.1975 |
| Rwork | 0.196 |
| R-free | 0.22910 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mpn |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.897 |
| 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 | 2.090 |
| High resolution limit [Å] | 2.045 | 2.050 |
| Rmerge | 0.068 | |
| Number of reflections | 36197 | |
| <I/σ(I)> | 24.7 | 2.23 |
| Completeness [%] | 99.5 | 99.2 |
| Redundancy | 7.3 | 7.1 |
| CC(1/2) | 0.741 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | 100 mM sodium acetate pH 5.6 9% Isopropanol 100 mM megnesium chloride 50 mM Ammonium Sulfate |
