8BB8

Crystal structure of human aldehyde dehydrogenase ALDH3A1 in complex with octanal

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.978565
Spacegroup name	P 21 21 21
Unit cell lengths	61.341, 85.821, 169.209
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.660 - 1.800
R-factor	0.1826
Rwork	0.180
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3sza
RMSD bond length	0.007
RMSD bond angle	0.821
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]	49.660	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.318
Rmeas	0.331
Rpim	0.091	0.632
Number of reflections	82079	3334
<I/σ(I)>	8.8	1.1
Completeness [%]	97.6	74.4
Redundancy	12.6	7.5
CC(1/2)	0.990	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	18 % PEG 3350, in 0.1 M potassium acetate pH 7.5 buffer