9QZE

Exploiting ALDH1A2 and ALDH1A3 Isoform Variability for Crystallization Screening

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE VMXi
Synchrotron site	Diamond
Beamline	VMXi
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-05-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 2 21
Unit cell lengths	81.026, 89.201, 158.612
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	79.310 - 2.010
R-factor	0.2185
Rwork	0.216
R-free	0.26770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.962
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.21.2-5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.310	2.500
High resolution limit [Å]	2.010	2.010
Number of reflections	77250	4047
<I/σ(I)>	6.1	0.4
Completeness [%]	100.0	99.8
Redundancy	13.6
CC(1/2)	1.000	0.300

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 400 5%, 100 mM BIS-TRIS pH 5.5, 2.2M ammonium sulfate