10PQ

Crystal structure of bovine ALDH3A1 H290L mutant - apo form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9793
Spacegroup name	P 1
Unit cell lengths	46.626, 59.347, 87.702
Unit cell angles	77.22, 79.81, 69.31

Refinement procedure

Resolution	33.750 - 1.400
R-factor	0.1727
Rwork	0.172
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.096
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.750	1.450
High resolution limit [Å]	1.400	1.400
Rmerge	0.059	0.700
Rmeas	0.077	0.926
Rpim	0.049	0.601
Number of reflections	159539	5999
<I/σ(I)>	6.98	1.18
Completeness [%]	82.3	35.61
Redundancy	2.3	2
CC(1/2)	0.997	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	190 mM magnesium chloride, 100 mM Tris-HCl (pH 8.5), 21% (w/v) PEG8000, or 200 mM magnesium formate, 100 mM Tris-HCl (pH 8.5), 20% PEG3350