7JWW

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	108.944, 108.944, 83.092
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.010 - 1.600
R-factor	0.2366
Rwork	0.235
R-free	0.27260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dum
RMSD bond length	0.011
RMSD bond angle	1.323
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.010	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.089	0.038	0.765
Rmeas	0.094	0.041	0.813
Rpim	0.030	0.014	0.272
Number of reflections	66324	3571	3276
<I/σ(I)>	9.8
Completeness [%]	99.9	98.8	100
Redundancy	9.6	8.8	8.6
CC(1/2)		0.999	0.748

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-(2-hydroxyethyl)phenyl)-1-methyl-6-((1-phenylethyl)thio)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, 1% v/v DMSO