3SZB
Crystal structure of human ALDH3A1 modified with the beta-elimination product of Aldi-1; 1-phenyl- 2-propen-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-08-06 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9869 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.377, 85.727, 169.555 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.510 |
| R-factor | 0.1799 |
| Rwork | 0.179 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ad3 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.508 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.540 |
| High resolution limit [Å] | 1.510 | 4.100 | 1.510 |
| Rmerge | 0.058 | 0.032 | 0.390 |
| Number of reflections | 137498 | ||
| <I/σ(I)> | 13.5 | ||
| Completeness [%] | 97.7 | 94.8 | 97.8 |
| Redundancy | 4.4 | 4.8 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 298 | 0.2 M potassium acetate, 18% PEG 3350, vapor diffusion, temperature 298K |
