4V3F
Crystal structure of betaine aldehyde dehydrogenase from spinach showing a thiohemiacetal with betaine aldehyde
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-13 |
| Detector | ADSC QUANTUM 210r |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.440, 82.256, 88.516 |
| Unit cell angles | 79.44, 84.89, 77.32 |
Refinement procedure
| Resolution | 28.968 - 1.998 |
| R-factor | 0.1968 |
| Rwork | 0.196 |
| R-free | 0.21140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4a0m |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.259 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE: 1.8.4_1496)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.048 | 0.268 |
| Number of reflections | 122131 | |
| <I/σ(I)> | 9.1 | 2.3 |
| Completeness [%] | 96.1 | 88 |
| Redundancy | 2.4 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6.2 | AMMONIUM IODIDE 0.2 M, POLY ETHYLENE GLYCOL 3350 20% (W/V), PH 6.2 |
