6O4F

Structure of ALDH7A1 mutant N167S complexed with alpha-aminoadipate

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	2018-03-19
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	154.680, 158.560, 156.830
Unit cell angles	90.00, 95.96, 90.00

Refinement procedure

Resolution	48.790 - 1.900
R-factor	0.1756
Rwork	0.173
R-free	0.21780
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zul
Data reduction software	XDS
Data scaling software	Aimless (0.6.2)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.790	48.790	1.930
High resolution limit [Å]	1.900	10.410	1.900
Rmerge	0.123	0.029	0.892
Rmeas	0.130	0.030	0.977
Rpim	0.042	0.009	0.390
Total number of observations	2575937
Number of reflections	284125	1818	10872
<I/σ(I)>	15.3
Completeness [%]	96.5	97.7	74.3
Redundancy	9.1	11	5.8
CC(1/2)	0.998	0.999	0.678

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.7	293	0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000, and 0.1 M Tris pH 6.7