7A6Q

Crystal structure of human aldehyde dehydrogenase 1A3 in complex with selective NR6 inhibitor compound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID30B
Synchrotron site	ESRF
Beamline	ID30B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-12-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.956
Spacegroup name	P 21 2 21
Unit cell lengths	83.162, 89.509, 158.646
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.320 - 2.950
R-factor	0.1971
Rwork	0.194
R-free	0.25010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fhz
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.320	48.318	3.110
High resolution limit [Å]	2.950	9.330	2.950
Rmerge		0.027	0.783
Rmeas	0.121	0.031	0.889
Rpim	0.058	0.015	0.412
Total number of observations		3414	16039
Number of reflections	25558	877	3660
<I/σ(I)>	10.5	29	1.8
Completeness [%]	99.7	97.3	99.8
Redundancy	4.3	3.9	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	2.4 M sodium malonate, pH 7.0