6TGW
Crystal structure of human Aldehyde dehydrogenase 1A3 in complex with a selective inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-2 |
| Synchrotron site | ESRF |
| Beamline | ID23-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-09-30 |
| Detector | DECTRIS PILATUS3 X 2M |
| Wavelength(s) | 0.8729 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 81.030, 158.475, 168.646 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.020 - 2.800 |
| R-factor | 0.2046 |
| Rwork | 0.201 |
| R-free | 0.27360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5fhz |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.21) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.025 | 47.025 | 2.950 |
| High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
| Rmerge | 0.052 | 0.669 | |
| Rmeas | 0.205 | 0.059 | 0.760 |
| Rpim | 0.093 | 0.027 | 0.353 |
| Total number of observations | 8149 | 31653 | |
| Number of reflections | 100894 | 1797 | 7328 |
| <I/σ(I)> | 6.8 | 14.6 | 2.3 |
| Completeness [%] | 97.8 | 96.3 | 94.2 |
| Redundancy | 4.6 | 4.5 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 20% PEG-3350 0.24 M sodium malonate pH 7.0 10 mM TCEP-hydrochloride |
