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 |
