5L2O

Crystal Structure of ALDH1A1 in complex with BUC22

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	2016-03-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 1
Unit cell lengths	90.984, 98.292, 127.322
Unit cell angles	80.55, 86.23, 64.36

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.1751
Rwork	0.174
R-free	0.20450
RMSD bond length	0.012
RMSD bond angle	1.388
Data reduction software	HKL-3000
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.090
High resolution limit [Å]	2.050	5.560	2.050
Rmerge	0.069	0.043	0.280
Rmeas	0.093	0.058	0.377
Rpim	0.061	0.038	0.251
Total number of observations	461481
Number of reflections	222612
<I/σ(I)>	7.3
Completeness [%]	90.8	91.4	91.7
Redundancy	2.1	2.1	2.1
CC(1/2)		0.995	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		300	100 mM BisTris, 200 mM NaCl, 5 mM YbCl3, 9-11% PEG3350