6O4E

Structure of ALDH7A1 mutant N167S complexed with NAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2016-04-11
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	154.920, 161.730, 158.410
Unit cell angles	90.00, 94.65, 90.00

Refinement procedure

Resolution	53.087 - 1.750
R-factor	0.1695
Rwork	0.168
R-free	0.20170
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.5.32)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.490	56.490	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.051	0.017	0.464
Rmeas	0.060	0.020	0.552
Rpim	0.030	0.011	0.295
Total number of observations	1351824
Number of reflections	366672	2413	18301
<I/σ(I)>	14.4
Completeness [%]	94.2	98.4	94.8
Redundancy	3.7	3.7	3.4
CC(1/2)	0.999	0.999	0.803

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000, and 0.1 M Tris pH 6.7