7EAT
Crystal structure of human pyruvate dehydrogenase kinase 4 in complex with compound 1
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PHOTON FACTORY BEAMLINE BL-17A |
Synchrotron site | Photon Factory |
Beamline | BL-17A |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2013-10-29 |
Detector | ADSC QUANTUM 270 |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 70.363, 67.979, 78.945 |
Unit cell angles | 90.00, 101.11, 90.00 |
Refinement procedure
Resolution | 77.470 - 2.100 |
R-factor | 0.1957 |
Rwork | 0.194 |
R-free | 0.22830 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zkj |
RMSD bond length | 0.002 |
RMSD bond angle | 0.468 |
Data reduction software | DIALS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19rc3_4028) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 77.470 | 3.800 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.069 | 0.258 |
Rmeas | 0.081 | 0.301 |
Rpim | 0.042 | 0.154 |
Number of reflections | 42561 | 3104 |
<I/σ(I)> | 9.7 | 3.1 |
Completeness [%] | 99.4 | 99.2 |
Redundancy | 3.7 | 3.8 |
CC(1/2) | 0.996 | 0.926 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295.15 | 50 mM KHPO4 pH 7.5, 1.7 M ammonium sulfate and 4% (v/v) PEG400, 5 mM ADP |