4V26
VER-246608, a novel pan-isoform ATP competitive inhibitor of pyruvate dehydrogenase kinase, disrupts Warburg metabolism and induces context- dependent cytostasis in cancer cells
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RUH3R |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2011-11-22 |
Detector | RIGAKU RAXIS4 |
Spacegroup name | P 64 |
Unit cell lengths | 108.838, 108.838, 84.401 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.460 - 2.490 |
R-factor | 0.18267 |
Rwork | 0.180 |
R-free | 0.23729 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | APO PDK2 |
RMSD bond length | 0.017 |
RMSD bond angle | 2.073 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | AMoRE |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 2.610 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.100 | 0.580 |
Number of reflections | 19916 | |
<I/σ(I)> | 13.8 | 2.55 |
Completeness [%] | 99.1 | 99.1 |
Redundancy | 3 | 1.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 5.8 | pH 5.8 |