6O4K

Structure of ALDH7A1 mutant E399Q 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	2018-05-25
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.358, 159.106, 157.716
Unit cell angles	90.00, 95.22, 90.00

Refinement procedure

Resolution	49.059 - 2.060
R-factor	0.1934
Rwork	0.191
R-free	0.24590
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]	49.060	49.060	2.100
High resolution limit [Å]	2.060	11.280	2.060
Rmerge	0.104	0.028	0.991
Rmeas	0.123	0.033	1.209
Rpim	0.065	0.017	0.681
Total number of observations		5030	33779
Number of reflections	435292	1394	11177
<I/σ(I)>	8.9	30.1	1
Completeness [%]	98.5	94.2	96.2
Redundancy	3.5	3.6	3
CC(1/2)	0.996	0.999	0.515

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.2	293	0.2 M MgCl2, 21% (w/v) PEG 3350, and 0.1 M Bis-Tris pH 6.2