3SZ9

Crystal structure of human ALDH2 modified with the beta-elimination product of Aldi-3; 1-(4-ethylbenzene)prop-2-en-1-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9869
Spacegroup name	P 21 21 21
Unit cell lengths	140.522, 151.052, 177.021
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1759
Rwork	0.174
R-free	0.22610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1o05
RMSD bond length	0.010
RMSD bond angle	1.131
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	REFMAC (5.5.0109)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.098	0.033	0.529
Number of reflections	217889
<I/σ(I)>	7.5
Completeness [%]	99.7	97.3	99.7
Redundancy	5.5	5.6	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.4	292	100 MM ACES (N-[2-ACETAMIDO]-2-AMINOETHANE SULFONIC ACID), 10MM MGCL2, 100 MM GUANIDINE HCL, 16-17% W/V PEG 6000, 4MM DTT, pH 6.4, vapor diffusion, temperature 292K