3SZ9
Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-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 | 2009-04-28 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.9869 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 140.522, 151.052, 177.021 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.100 |
R-factor | 0.1759 |
Rwork | 0.174 |
R-free | 0.22610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1o05 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.131 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | REFMAC (5.5.0109) |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.140 |
High resolution limit [Å] | 2.100 | 5.700 | 2.100 |
Rmerge | 0.098 | 0.033 | 0.529 |
Number of reflections | 217889 | ||
<I/σ(I)> | 7.5 | ||
Completeness [%] | 99.7 | 97.3 | 99.7 |
Redundancy | 5.5 | 5.6 | 5.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 6.4 | 292 | 100 MM ACES (N-[2-ACETAMIDO]-2-AMINOETHANE SULFONIC ACID), 10MM MGCL2, 100 MM GUANIDINE HCL, 16-17% W/V PEG 6000, 4MM DTT, pH 6.4, vapor diffusion, temperature 292K |