2Q8G
Structure of pyruvate dehydrogenase kinase isoform 1 in complex with glucose-lowering drug AZD7545
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-10-26 |
| Detector | SBC-3 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 96.979, 96.979, 111.352 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.214 |
| Rwork | 0.212 |
| R-free | 0.24900 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2q8f |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.696 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 4.090 | 1.900 |
| Rmerge | 0.063 | 0.027 | 0.434 |
| Number of reflections | 42222 | ||
| <I/σ(I)> | 6.8 | ||
| Completeness [%] | 99.3 | 96.4 | 100 |
| Redundancy | 9.1 | 8.3 | 8.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.6 | 293 | AZD75445 was generously supplied by Dr. Rachel Mayers at AstraZeneca, 0.42 M NaK tartrate, 0.1 M Na citrate, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
