4L2O
Crystal structure of human ALDH3A1 with its selective inhibitor 1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-27 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9869 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 95.221, 90.916, 117.925 |
| Unit cell angles | 90.00, 112.48, 90.00 |
Refinement procedure
| Resolution | 40.000 - 1.937 |
| R-factor | 0.21636 |
| Rwork | 0.215 |
| R-free | 0.25047 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sza |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.032 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.980 |
| High resolution limit [Å] | 1.937 | 1.937 |
| Rmerge | 0.340 | 0.340 |
| Number of reflections | 127287 | |
| <I/σ(I)> | 10.9 | 4.5 |
| Completeness [%] | 96.3 | 92.6 |
| Redundancy | 2.8 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 298.15 | 0.2 M Potassium acetate, 20% PEG 3350, (4 microlitres of 4 mg/mL of ALDH3A1 + 4 microlitres of mother liquor), 1 mM NAD+, 1 mM compound solution, 1 DMSO, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K |
