4FQF

Crystal structure of a thionitrate intermediate of human aldehyde dehydrogenase-2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X13
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X13
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-30
Detector	MAR CCD 165 mm
Wavelength(s)	0.81230
Spacegroup name	C 2 2 21
Unit cell lengths	136.862, 148.431, 176.005
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.802 - 2.281
R-factor	0.1719
Rwork	0.170
R-free	0.20920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o05
RMSD bond length	0.012
RMSD bond angle	0.889
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]	19.830	2.390
High resolution limit [Å]	2.281	2.280
Rmerge	0.082	0.295
Number of reflections	81819
<I/σ(I)>	14.5	5.7
Completeness [%]	99.1	99.9
Redundancy	6.4	6.4

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; 13.3 mM magnesium chloride, 8.9 mM tris(2-carboxyethyl)phosphine (TCEP), 4.4 mM NAD+, 45.8 mM glucose, crystals have been soaked with glyceryl trinitrate (GTN), pH 6.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K