4X0U
Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2013-11-16 |
Detector | CUSTOM-MADE |
Wavelength(s) | 1.000 |
Spacegroup name | F 2 2 2 |
Unit cell lengths | 161.543, 219.407, 233.231 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 51.490 - 1.950 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.22700 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j6l |
RMSD bond length | 0.007 |
RMSD bond angle | 0.969 |
Data scaling software | Aimless (0.1.29) |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.490 | 1.980 |
High resolution limit [Å] | 1.950 | 1.950 |
Rmerge | 0.061 | 0.652 |
Number of reflections | 148899 | |
<I/σ(I)> | 22.1 | 1.8 |
Completeness [%] | 99.9 | 98.3 |
Redundancy | 5.2 | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | Reservoir contained 0.2 M MgCl2, 25% (w/v) PEG3350, 0.1 M Tris at pH of 8.2, 1% DMSO, 200 micromolar 4-diethylaminobenzaldehyde. Protein stock solution contained 3 mg/mL ALDH7A1 and 200 micromolar DEAB. |