6O4B

Structure of ALDH7A1 mutant W175G 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	2016-09-16
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.150, 161.490, 158.590
Unit cell angles	90.00, 94.72, 90.00

Refinement procedure

Resolution	62.776 - 1.850
R-factor	0.1717
Rwork	0.170
R-free	0.21240
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.5.27)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	62.780	62.780	1.880
High resolution limit [Å]	1.850	10.130	1.850
Rmerge	0.056	0.020	0.368
Rmeas	0.066	0.024	0.445
Rpim	0.035	0.012	0.247
Total number of observations	1073897
Number of reflections	312381	2038	15146
<I/σ(I)>	14.6
Completeness [%]	94.6	98	92.7
Redundancy	3.4	3.7	3
CC(1/2)	0.999	0.999	0.845

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.8	293	0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000, and 0.1 M Tris pH 6.8