5M4H
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 | SEALED TUBE |
| Source details | BRUKER D8 QUEST |
| Temperature [K] | 100 |
| Detector technology | CMOS |
| Collection date | 2016-09-09 |
| Detector | BRUKER PHOTON 100 |
| Wavelength(s) | 1.51484 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 64.011, 86.552, 96.957 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 64.570 - 2.000 |
| R-factor | 0.2282 |
| Rwork | 0.224 |
| R-free | 0.31703 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1uyl |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.919 |
| Data reduction software | SAINT |
| Data scaling software | SADABS |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 64.570 | 2.030 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.138 | 0.516 |
| Number of reflections | 17134 | |
| <I/σ(I)> | 7.84 | 2.5 |
| Completeness [%] | 92.3 | 94.4 |
| Redundancy | 2.9 | 2.55 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 277 | 0.1M Na Cacodylate pH 6.5 25% PEG 2K MME 0.2M MgCl2 |
