4V25
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 | 2012-10-23 |
| Detector | RIGAKU RAXIS4 |
| Spacegroup name | P 64 |
| Unit cell lengths | 108.944, 108.944, 84.380 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 25.010 - 2.600 |
| R-factor | 0.20132 |
| Rwork | 0.198 |
| R-free | 0.25619 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | APO PDK2 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.738 |
| 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 | 2.690 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.120 | 0.530 |
| Number of reflections | 17281 | |
| <I/σ(I)> | 5 | 1.3 |
| Completeness [%] | 98.3 | 97.7 |
| Redundancy | 2.31 | 2.19 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 5.8 | 0.1 M SODIUM ACETATE PH 5.8, 0.125 M MAGNESIUM CHLORIDE AND 6% ISOPROPANOL, 4OC |
