8T0T

Structure of Compound 4 bound to human ALDH1A1

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	2018-11-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.98
Spacegroup name	P 4 2 2
Unit cell lengths	109.236, 109.236, 83.245
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.030 - 1.750
R-factor	0.2006
Rwork	0.198
R-free	0.24030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.943
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.780
High resolution limit [Å]	1.750	4.750	1.750
Rmerge		0.037	0.653
Rmeas	0.075	0.040	0.706
Rpim	0.025	0.013	0.264
Number of reflections	51200	2765	2520
<I/σ(I)>	15.2
Completeness [%]	99.9	98.6	99.6
Redundancy	9.2	8.7	7
CC(1/2)		0.999	0.787

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	10% PEG 3350, 100 mM Bis-Tris, 200 mM NaCl, 10 mM YbCl3