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 |