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 |