6O4C

Structure of ALDH7A1 mutant W175A 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	2016-04-27
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	156.060, 162.330, 159.630
Unit cell angles	90.00, 94.40, 90.00

Refinement procedure

Resolution	53.909 - 1.700
R-factor	0.1485
Rwork	0.147
R-free	0.17470
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.5.23)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.910	53.910	1.730
High resolution limit [Å]	1.700	9.310	1.700
Rmerge	0.077	0.036	0.298
Rmeas	0.085	0.039	0.367
Rpim	0.034	0.015	0.211
Total number of observations	1994816
Number of reflections	429401	2695	19171
<I/σ(I)>	13.4
Completeness [%]	99.2	98.9	89.4
Redundancy	4.6	6.4	2.8
CC(1/2)	0.998	0.999	0.855

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000, and 0.1 M Tris pH 7.5