2QTA
E. coli Pyruvate dehydrogenase E1 component E401K mutant with thiamin diphosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-03-16 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 81.810, 141.830, 82.560 |
| Unit cell angles | 90.00, 102.01, 90.00 |
Refinement procedure
| Resolution | 38.060 - 1.850 |
| R-factor | 0.225 |
| Rwork | 0.214 |
| R-free | 0.23700 |
| Structure solution method | DIFFERENCE FOURIER |
| Starting model (for MR) | 2iea |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.400 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.060 | 1.920 |
| High resolution limit [Å] | 1.850 | 1.850 |
| Rmerge | 0.074 | 0.336 |
| Number of reflections | 151931 | |
| <I/σ(I)> | 27.92 | 7.7 |
| Completeness [%] | 98.7 | 94.2 |
| Redundancy | 6.8 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.05 | 295 | PEG 2000 monomethyl ether, proponal, sodium azide, hepes buffer, magnesium chloride, thiamin diphosphate, pH 7.05, Vapour diffusion, temperature 295K, VAPOR DIFFUSION, SITTING DROP |
