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.