5L2N

Structure of ALDH1A1 in complex with BUC25

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 4 2 2
Unit cell lengths	108.940, 108.940, 83.189
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.216
Rwork	0.215
R-free	0.24330
RMSD bond length	0.010
RMSD bond angle	1.373
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	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.099	0.071	0.654
Rmeas	0.108	0.077	0.716
Rpim	0.041	0.029	0.284
Total number of observations	350040
Number of reflections	54840
<I/σ(I)>	8.9
Completeness [%]	98.9	94.7	100
Redundancy	6.4	6.3	6.1
CC(1/2)		0.992	0.637

Crystallization Conditions

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