4WP7
Structure of human ALDH1A1 with inhibitor CM026
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-03-05 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 4 2 2 |
| Unit cell lengths | 109.054, 109.054, 83.225 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.800 |
| R-factor | 0.18702 |
| Rwork | 0.185 |
| R-free | 0.22415 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.259 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.082 | 0.590 |
| Number of reflections | 44544 | |
| <I/σ(I)> | 22.7 | 4.7 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 11.7 | 11.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 298 | PEG3350, sodium chloride, 100mM BisTris Buffer, ytterbium chloride, sitting drop Ligand soak overnight |
