4H80
Crystal structure of human ALDH3A1 with its isozyme selective inhibitor - N-[4-(4-methylsulfonyl-2-nitroanilino)phenyl]acetamide
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 | 2010-06-20 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 0.9869 |
| Spacegroup name | P 1 |
| Unit cell lengths | 89.106, 95.380, 117.228 |
| Unit cell angles | 112.38, 91.68, 90.99 |
Refinement procedure
| Resolution | 50.000 - 2.500 |
| R-factor | 0.23541 |
| Rwork | 0.234 |
| R-free | 0.25529 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3sza |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.146 |
| 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 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.250 | 0.250 |
| Number of reflections | 115363 | |
| <I/σ(I)> | 10.4 | 3.1 |
| Completeness [%] | 93.6 | 72.5 |
| Redundancy | 2.2 | 2 |
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, (3 microliters of 3 mg/mL of ALDH3A1 + 3 microlitres of mother liquor), pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298.15K |
