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+.