6O4H

Structure of ALDH7A1 mutant A171V 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	2017-05-24
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.978, 161.361, 159.161
Unit cell angles	90.00, 95.00, 90.00

Refinement procedure

Resolution	56.547 - 2.050
R-factor	0.1766
Rwork	0.174
R-free	0.21890
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]	62.860	62.860	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.075	0.033	0.604
Rmeas	0.088	0.039	0.734
Rpim	0.046	0.021	0.410
Total number of observations	876881
Number of reflections	244055	1511	11781
<I/σ(I)>	12.5
Completeness [%]	99.7	98.1	97.5
Redundancy	3.6	3.6	3
CC(1/2)	0.997	0.997	0.651

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.8	293	0.2 M MgCl2, 25% (w/v) PEG 3350, and 0.1 M Bis-Tris pH 5.8