7UM9

Human ALDH1A1 with bound compound CM38

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 4 2 2
Unit cell lengths	109.108, 109.108, 83.077
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.790 - 1.800
R-factor	0.1799
Rwork	0.178
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7jwu
RMSD bond length	0.006
RMSD bond angle	0.895
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.790	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.093	0.503
Rmeas	0.096	0.528
Rpim	0.026	0.155
Number of reflections	44719	1783
<I/σ(I)>	24.4	3.2
Completeness [%]	95.6	77.6
Redundancy	12.9	9.9
CC(1/2)	0.926	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	10% PEG 3350, 100 mM Bis-Tris, pH 6.2, 200 mM NaCl, 5 mM YbCl3, 500 uM CM38