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 |