6S6W
Crystal Structure of human ALDH1A3 in complex with 2,6-diphenylimidazo[1,2-a]pyridine (compound GA11) and NAD+
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-11-21 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.07227 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 81.557, 89.357, 159.037 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.000 - 3.250 |
| Rwork | 0.177 |
| R-free | 0.25640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fhz |
| Data reduction software | XDS (OSX_64) |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.017 | 48.017 | 3.430 |
| High resolution limit [Å] | 3.250 | 10.280 | 3.250 |
| Rmerge | 0.029 | 0.787 | |
| Rmeas | 0.144 | 0.033 | 0.887 |
| Rpim | 0.064 | 0.016 | 0.399 |
| Total number of observations | 88980 | 2761 | 12433 |
| Number of reflections | 18877 | 657 | 2690 |
| <I/σ(I)> | 9.8 | 26.5 | 2.1 |
| Completeness [%] | 99.8 | 97.6 | 99.7 |
| Redundancy | 4.7 | 4.2 | 4.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 2.4M NaMalonate pH 7.0 |
