6ALJ

ALDH1A2 liganded with NAD and compound WIN18,446

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-02-24
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	81.960, 139.820, 84.900
Unit cell angles	90.00, 94.07, 90.00

Refinement procedure

Resolution	40.831 - 1.890
R-factor	0.1372
Rwork	0.137
R-free	0.17690
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bi9
RMSD bond length	0.010
RMSD bond angle	1.028
Data scaling software	XSCALE
Refinement software	PHENIX (1.11.1-2575_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.831	40.831	2.000
High resolution limit [Å]	1.890	20.000	1.890
Rmerge	0.066	0.025	0.312
Rmeas	0.078	0.030	0.371
Total number of observations	557355
Number of reflections	150515	114	23625
<I/σ(I)>	16.26	29.36	5.04
Completeness [%]	99.0	83.2	99.7
Redundancy	3.703	3	3.323
CC(1/2)	0.998	0.999	0.899

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291.1	40 MG/ML ALDH1A2, 0.2 M sodium citrate tribasic dehydrate, 20% w/v polyethylene glycol 3,350, 1.3 MM WIN18,446 and 10%DMSO