2VLE

The structure of daidzin, a naturally occurring anti alcohol- addiction agent, in complex with human mitochondrial aldehyde dehydrogenase

Replaces:  1OF7

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-05-03
Detector	ADSC CCD
Spacegroup name	P 21 21 21
Unit cell lengths	142.770, 150.990, 176.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.400 - 2.400
Rwork	0.196
R-free	0.24950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1cw3
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	PHENIX ((PHENIX.REFINE))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.600	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.050	0.150
Number of reflections	143547
<I/σ(I)>	10.1	4.7
Completeness [%]	96.3	93.3
Redundancy	2.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.5		100 MM MES PH 6.5, 100 MM GUANIDINE-HCL, 3 MM DITHIOTHREITOL, 5% DMSO (V/V), 10% PEG 6000 (W/V) AND 2MM DAIDZIN