7JWT

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	109.205, 109.205, 83.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	109.210 - 1.800
R-factor	0.2174
Rwork	0.215
R-free	0.25340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dum
RMSD bond length	0.008
RMSD bond angle	1.291
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]	109.210	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.111	0.050	0.591
Rmeas	0.121	0.055	0.639
Rpim	0.046	0.021	0.240
Number of reflections	46913	2473	2312
<I/σ(I)>	8.8		4
Completeness [%]	99.5	95.7	100
Redundancy	6.9	6.3	6.9
CC(1/2)		0.998	0.799

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