7QK8
Crystal structure of the ALDH1A3-NAD+ complex
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALBA BEAMLINE XALOC |
| Synchrotron site | ALBA |
| Beamline | XALOC |
| Temperature [K] | 293 |
| Detector technology | PIXEL |
| Collection date | 2019-12-16 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 81.579, 89.524, 158.637 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.530 - 1.893 |
| R-factor | 0.181 |
| Rwork | 0.180 |
| R-free | 0.20390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fhz |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.960 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.3 (18-SEP-2020)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.000 | 1.930 |
| High resolution limit [Å] | 1.890 | 1.890 |
| Rmerge | 0.051 | 0.803 |
| Rmeas | 0.057 | |
| Rpim | 0.026 | |
| Number of reflections | 92123 | 4461 |
| <I/σ(I)> | 15.5 | |
| Completeness [%] | 99.1 | 98.6 |
| Redundancy | 4.4 | |
| CC(1/2) | 0.999 | 0.736 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | The crystallization solution consisted of 100 mM BIS-Tris, pH 5.5, 2-2.2 M ammonium sulfate and 5% PEG 400. |
