4FR8

Crystal structure of human aldehyde dehydrogenase-2 in complex with nitroglycerin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2011-02-12
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0044
Spacegroup name	P 1 21 1
Unit cell lengths	101.663, 175.916, 102.296
Unit cell angles	90.00, 95.01, 90.00

Refinement procedure

Resolution	37.069 - 2.200
R-factor	0.134
Rwork	0.132
R-free	0.16730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	0.857
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_928))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.070	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.085	0.357
Number of reflections	180585
<I/σ(I)>	11.1	4.1
Completeness [%]	99.8	99.9
Redundancy	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	100 mM bis(2-hydroxyethyl)amino-tris(hydroxymethyl)methane (Bis-TRIS), 25% PEG 3350, 60 mM urea; 6.9 mM magnesium chloride, 4.6 mM tris(2-carboxyethyl)phosphine (TCEP), 2.3 mM NAD+, 47.6 mM glucose, crystals have been soaked with glyceryl trinitrate (GTN), pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K