7QK7

Crystal structure of the APO form of ALDH1A3

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 PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 2 21
Unit cell lengths	82.960, 90.133, 159.193
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.440 - 2.289
R-factor	0.1921
Rwork	0.190
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fhz
RMSD bond length	0.008
RMSD bond angle	0.980
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]	48.440	2.350
High resolution limit [Å]	2.289	2.290
Rmerge	0.124	1.391
Rmeas	0.134
Rpim	0.052
Number of reflections	53899	4253
<I/σ(I)>	11
Completeness [%]	98.9
Redundancy	6.6
CC(1/2)	0.998	0.734

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.