6S6W

Crystal Structure of human ALDH1A3 in complex with 2,6-diphenylimidazo[1,2-a]pyridine (compound GA11) and NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.07227
Spacegroup name	P 21 2 21
Unit cell lengths	81.557, 89.357, 159.037
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.000 - 3.250
Rwork	0.177
R-free	0.25640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fhz
Data reduction software	XDS (OSX_64)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.017	48.017	3.430
High resolution limit [Å]	3.250	10.280	3.250
Rmerge		0.029	0.787
Rmeas	0.144	0.033	0.887
Rpim	0.064	0.016	0.399
Total number of observations	88980	2761	12433
Number of reflections	18877	657	2690
<I/σ(I)>	9.8	26.5	2.1
Completeness [%]	99.8	97.6	99.7
Redundancy	4.7	4.2	4.6

Crystallization Conditions

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