9IG2

Crystal structure of human aldehyde dehydrogenase 3 A1 (ALDH3A1) bound to allyl-isothiocyanate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM07
Synchrotron site	ESRF
Beamline	BM07
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979510
Spacegroup name	P 21 21 21
Unit cell lengths	61.468, 85.243, 168.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.960 - 2.050
R-factor	0.202
Rwork	0.201
R-free	0.21490
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.974
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.960	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.090	0.863
Rmeas	0.100	0.985
Rpim	0.041	0.455
Number of reflections	55790	4138
<I/σ(I)>	9.4	1.9
Completeness [%]	98.9	96.6
Redundancy	5.4
CC(1/2)	0.996	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	18 % PEG 3350 in 0.1 M potassium acetate at pH 7.5