6TRY
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with MF13 inhibitor compound
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) | 0.9677 |
| Spacegroup name | P 21 2 21 |
| Unit cell lengths | 81.296, 89.176, 159.236 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.960 - 2.900 |
| R-factor | 0.1947 |
| Rwork | 0.191 |
| R-free | 0.27320 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fhz |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.22) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.960 | 47.957 | 3.240 |
| High resolution limit [Å] | 2.900 | 9.170 | 2.900 |
| Rmerge | 0.042 | 0.800 | |
| Rmeas | 0.132 | 0.049 | 0.900 |
| Rpim | 0.061 | 0.023 | 0.404 |
| Number of reflections | 48135 | 926 | 3726 |
| <I/σ(I)> | 10.6 | 11.1 | 0.9 |
| Completeness [%] | 98.8 | 98.7 | 99.2 |
| Redundancy | 4.6 | 4.2 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 293.15 | 0.4 M sodium malonate, pH 7.0 |
