7JWS

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	2017-03-25
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.98
Spacegroup name	P 4 2 2
Unit cell lengths	109.065, 109.065, 83.126
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.070 - 1.600
R-factor	0.2229
Rwork	0.222
R-free	0.24730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dum
RMSD bond length	0.008
RMSD bond angle	1.285
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]	109.070	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.081	0.055	0.671
Rmeas	0.086	0.058	0.731
Rpim	0.027	0.019	0.285
Number of reflections	66172	3546	3063
<I/σ(I)>	11.7		2.3
Completeness [%]	99.4	97.8	93.5
Redundancy	9.3	8.9	5.9
CC(1/2)		0.998	0.850

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