3DVA
Snapshots of catalysis in the E1 subunit of the pyruvate dehydrogenase multi-enzyme complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.933 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 68.673, 232.294, 91.936 |
| Unit cell angles | 90.00, 91.20, 90.00 |
Refinement procedure
| Resolution | 72.170 - 2.350 |
| R-factor | 0.19248 |
| Rwork | 0.190 |
| R-free | 0.24718 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1w85 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.140 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 77.000 | 2.460 |
| High resolution limit [Å] | 2.350 | 2.350 |
| Rmerge | 0.080 | 0.227 |
| Number of reflections | 117919 | |
| <I/σ(I)> | 13.9 | 5.9 |
| Completeness [%] | 98.9 | 91.9 |
| Redundancy | 4.2 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 291.15 | The mutant crystals are obtained from sitting-drop vapour diffusion using following condition: 10-15% PEG 4K, 0.2 M imidazole malate pH 5 in the presence of 5 mM 3-deazaThDP, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 291.15K |
