5M4E
Application of Off-Rate Screening in the Identification of Novel Pan-Isoform Inhibitors of Pyruvate Dehydrogenase Kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-05-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5412 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 65.388, 89.060, 99.505 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.640 - 1.900 |
| R-factor | 0.16568 |
| Rwork | 0.163 |
| R-free | 0.21791 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uyl |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.963 |
| Data reduction software | d*TREK |
| Data scaling software | d*TREK |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 24.640 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.062 | 0.259 |
| Number of reflections | 22925 | |
| <I/σ(I)> | 9.9 | 3.3 |
| Completeness [%] | 98.5 | 94.9 |
| Redundancy | 2.7 | 2.43 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 277 | 0.1 M Na Cacodylate pH 6.5 25% PEG 2K MME 0.2 M MgCl2 |
