6TE5
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with LQ43 inhibitor compound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.967 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 81.184, 89.338, 159.208 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.956 - 3.250 |
| Rwork | 0.187 |
| R-free | 0.23760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fhz |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.14-3260-000) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.956 | 47.956 | 3.430 |
| High resolution limit [Å] | 3.250 | 10.280 | 3.250 |
| Rmerge | 0.046 | 0.772 | |
| Rmeas | 0.185 | 0.051 | 0.846 |
| Rpim | 0.076 | 0.022 | 0.339 |
| Total number of observations | 105886 | 3424 | 15705 |
| Number of reflections | 18856 | 670 | 2674 |
| <I/σ(I)> | 8.9 | 22.6 | 2.4 |
| Completeness [%] | 99.9 | 98.6 | 99.9 |
| Redundancy | 5.6 | 5.1 | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293.15 | Sodium Malonate 2.4M pH 7.0 |
