4X0T
Structure ALDH7A1 inactivated by 4-diethylaminobenzaldehyde and complexed with NAD+
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 | 2014-08-22 |
Detector | CUSTOM-MADE |
Wavelength(s) | 1.000 |
Spacegroup name | I 4 2 2 |
Unit cell lengths | 160.263, 160.263, 320.482 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 59.520 - 2.400 |
R-factor | 0.183 |
Rwork | 0.180 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2j6l |
RMSD bond length | 0.003 |
RMSD bond angle | 0.682 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.520 | 2.450 |
High resolution limit [Å] | 2.400 | 2.400 |
Rmerge | 0.154 | 1.063 |
Number of reflections | 81067 | |
<I/σ(I)> | 12 | 1.9 |
Completeness [%] | 99.7 | 95.4 |
Redundancy | 7.5 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | The reservoir contained 0.1 M magnesium formate dihydrate, 15% w/v PEG 3350 and 0.1 M Hepes. The enzyme stock solution included 3 mg/mL ALDH7A1, 200 micromolar 4-diethyaminobenzaldehyde and 5 mM NAD+. |