6O4L

Structure of ALDH7A1 mutant E399D 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
Detector technology	CMOS
Collection date	2018-05-29
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	81.790, 127.500, 88.390
Unit cell angles	90.00, 101.26, 90.00

Refinement procedure

Resolution	45.720 - 1.850
R-factor	0.1761
Rwork	0.174
R-free	0.22020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.7.1)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	45.720	45.720	1.880
High resolution limit [Å]	1.850	10.130	1.850
Rmerge	0.104	0.038	2.382
Rmeas	0.110	0.040	2.584
Rpim	0.034	0.012	0.974
Total number of observations	1488879
Number of reflections	149120	950	6478
<I/σ(I)>	16.7
Completeness [%]	98.7	98.6	87.2
Redundancy	10	10.7	6.7
CC(1/2)	0.999	0.999	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.7	293	0.2 M MgCl2, 21% (w/v) PEG 3350, and 0.1 M Bis-Tris pH 5.7