8DR9

Crystal structure of human ALDH2 in complex with NAD+ and PEG MME 550

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-21
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.984
Spacegroup name	P 41 2 2
Unit cell lengths	119.961, 119.961, 135.287
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.920 - 1.500
R-factor	0.1369
Rwork	0.136
R-free	0.15740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vle
RMSD bond length	0.011
RMSD bond angle	1.741
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.920	1.590
High resolution limit [Å]	1.500	1.500
Number of reflections	155768	24827
<I/σ(I)>	16.37
Completeness [%]	99.9	99.6
Redundancy	13.5	13.7
CC(1/2)	0.999	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.2	293	protein conditions: 8 mg/ml recombinant ALDH2 in 20 mM Tris-HCl, pH 8.0, 50 mM NaCl, 1 mM DTT, supplemented with 2-4% v/v DMSO well conditions: 100 mM sodium citrate, pH 5.0-5.6, 22-26% w/v PEG MME 550 550 hanging drops were set with a 1.5:1 protein:well ratio