2ZDX
Inhibitor-bound structures of human pyruvate dehydrogenase kinase 4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL32B2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-07-03 |
| Detector | RIGAKU JUPITER 210 |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.083, 69.081, 85.627 |
| Unit cell angles | 90.00, 99.70, 90.00 |
Refinement procedure
| Resolution | 48.680 - 2.540 |
| Rwork | 0.222 |
| R-free | 0.29000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1y8n |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | CNX (2005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.620 |
| High resolution limit [Å] | 2.530 | 2.530 |
| Number of reflections | 23666 | |
| <I/σ(I)> | 19.1 | |
| Completeness [%] | 91.1 | 94.1 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 293 | 1.7M AMMONIUM SULFATE, 2% PEG 400, 0.1M SODIUM HEPES, 5% DMSO, pH 7.1, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
