5FHZ
Human aldehyde dehydrogenase 1A3 complexed with NAD(+) and retinoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-12-06 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.899 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 82.656, 159.785, 177.647 |
| Unit cell angles | 90.00, 93.69, 90.00 |
Refinement procedure
| Resolution | 49.570 - 2.900 |
| R-factor | 0.23118 |
| Rwork | 0.228 |
| R-free | 0.28923 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1bxs |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.425 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 49.570 | 3.000 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.182 | 0.550 |
| Number of reflections | 100139 | |
| <I/σ(I)> | 5.35 | 1.46 |
| Completeness [%] | 98.3 | 97.44 |
| Redundancy | 3.6 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293.15 | 20% PEG 3350, 0.24 M Na2 malonate pH 7.0, 10 mM TCEP hydrochloride |
