7QK8

Crystal structure of the ALDH1A3-NAD+ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	293
Detector technology	PIXEL
Collection date	2019-12-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 2 21
Unit cell lengths	81.579, 89.524, 158.637
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.530 - 1.893
R-factor	0.181
Rwork	0.180
R-free	0.20390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fhz
RMSD bond length	0.008
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (18-SEP-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.930
High resolution limit [Å]	1.890	1.890
Rmerge	0.051	0.803
Rmeas	0.057
Rpim	0.026
Number of reflections	92123	4461
<I/σ(I)>	15.5
Completeness [%]	99.1	98.6
Redundancy	4.4
CC(1/2)	0.999	0.736

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	The crystallization solution consisted of 100 mM BIS-Tris, pH 5.5, 2-2.2 M ammonium sulfate and 5% PEG 400.