7JWV

Crystal structure of human ALDH1A1 bound to compound (R)-28

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-03-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.98
Spacegroup name	P 4 2 2
Unit cell lengths	109.194, 109.194, 83.174
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.600
R-factor	0.2365
Rwork	0.235
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dum
RMSD bond length	0.010
RMSD bond angle	1.312
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.6.1)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.124	0.051	0.622
Rmeas	0.132	0.054	0.671
Rpim	0.046	0.019	0.249
Number of reflections	65962	3432	3262
<I/σ(I)>	11.8
Completeness [%]	98.9	94.5	100
Redundancy	8.1	7.7	7
CC(1/2)		0.998	0.769

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	293	100 mM sodium BisTris, pH 6.4, 9% PEG3350, 200 mM NaCl, and 5-10 mM YbCl3, 250 uM 5-(4-(hydroxymethyl)phenyl)-1-methyl-6-((1-phenylethyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 1% v/v DMSO