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 |