4WPN
Structure of human ALDH1A1 with inhibitor CM053
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-12 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 4 2 2 |
| Unit cell lengths | 109.095, 109.095, 83.256 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.950 |
| R-factor | 0.19668 |
| Rwork | 0.194 |
| R-free | 0.24301 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.287 |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.950 | 1.950 |
| Rmerge | 0.110 | 0.660 |
| Number of reflections | 35048 | |
| <I/σ(I)> | 18.3 | 3.7 |
| Completeness [%] | 99.0 | 100 |
| Redundancy | 9.3 | 6.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | EVAPORATION | 7 | 298 | PEG3350, sodium chloride, 100mM Bis Tris, ytterbium chloride, sitting drop, Ligand soak overnight |
