4FEE
High-resolution structure of pyruvate oxidase in complex with reaction intermediate 2-hydroxyethyl-thiamin diphosphate carbanion-enamine, crystal B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-11-30 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9000 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 119.070, 154.460, 165.820 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.130 |
| Rwork | 0.122 |
| R-free | 0.14950 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2ezt |
| RMSD bond length | 0.014 |
| RMSD bond angle | 291.000 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHENIX |
| Refinement software | SHELX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.160 |
| High resolution limit [Å] | 1.130 | 5.050 | 1.130 |
| Rmerge | 0.094 | 0.053 | 0.504 |
| Number of reflections | 549376 | 5746 | 38989 |
| <I/σ(I)> | 7.33 | 17.84 | 2.2 |
| Completeness [%] | 97.5 | 85.8 | 93.9 |
| Redundancy | 2.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 280 | 1.5 M ammonium sulfate, 200 mM phosphate, 0.1 mM thiamine diphosphate, 1 mM magnesium chloride, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 280K |
