8BB8
Crystal structure of human aldehyde dehydrogenase ALDH3A1 in complex with octanal
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-06-03 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.978565 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 61.341, 85.821, 169.209 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 49.660 - 1.800 |
R-factor | 0.1826 |
Rwork | 0.180 |
R-free | 0.22760 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3sza |
RMSD bond length | 0.007 |
RMSD bond angle | 0.821 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.660 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.318 | |
Rmeas | 0.331 | |
Rpim | 0.091 | 0.632 |
Number of reflections | 82079 | 3334 |
<I/σ(I)> | 8.8 | 1.1 |
Completeness [%] | 97.6 | 74.4 |
Redundancy | 12.6 | 7.5 |
CC(1/2) | 0.990 | 0.541 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18 % PEG 3350, in 0.1 M potassium acetate pH 7.5 buffer |