8T0N

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	2016-08-15
Detector	ADSC QUANTUM 210
Wavelength(s)	0.98
Spacegroup name	P 4 2 2
Unit cell lengths	109.267, 109.267, 83.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.620 - 1.860
R-factor	0.1774
Rwork	0.175
R-free	0.22160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.176
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	1.890
High resolution limit [Å]	1.860	5.050	1.860
Rmerge		0.057	0.482
Rmeas	0.094	0.062	0.531
Rpim	0.035	0.024	0.219
Number of reflections	42689	2302	2036
<I/σ(I)>	12.4
Completeness [%]	99.5	97.1	96.7
Redundancy	6.8	6.2	5.5
CC(1/2)		0.996	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.4	298	10% PEG 3400, 200 mM NaCl, 100 mM Bis-Tris, 10 mM YbCl3