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 |
