5TEI
Structure of human ALDH1A1 with inhibitor CM039
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-D |
Synchrotron site | APS |
Beamline | 23-ID-D |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-11-16 |
Detector | PSI PILATUS 6M |
Wavelength(s) | 0.98 |
Spacegroup name | P 4 2 2 |
Unit cell lengths | 108.818, 108.818, 82.954 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.18113 |
Rwork | 0.179 |
R-free | 0.22655 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.015 |
RMSD bond angle | 1.685 |
Data scaling software | HKL-3000 |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 2.100 |
Rmerge | 0.640 | |
Number of reflections | 27782 | |
<I/σ(I)> | 24 | 2.9 |
Completeness [%] | 98.0 | 85 |
Redundancy | 8.5 | 8.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | EVAPORATION | 7 | 298 | PEG3350, sodium chloride, 100mM Bis Tris Buffer, ytterbium chloride, sitting drop |