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 |