6O4G

Structure of ALDH7A1 mutant P169S 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	155.300, 160.030, 158.260
Unit cell angles	90.00, 95.14, 90.00

Refinement procedure

Resolution	49.074 - 2.050
R-factor	0.1951
Rwork	0.192
R-free	0.25030
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]	49.070	49.070	2.090
High resolution limit [Å]	2.050	11.230	2.050
Rmerge	0.111	0.031	1.027
Rmeas	0.122	0.034	1.244
Rpim	0.050	0.013	0.687
Total number of observations	1321614	10158	33932
Number of reflections	238744	1471	10983
<I/σ(I)>	12.1	45.8	1.1
Completeness [%]	99.3	97.1	92.4
Redundancy	5.5	6.9	3.1
CC(1/2)	0.997	0.999	0.541

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.2 M MgCl2, 25% (w/v) PEG 3350, and 0.1 M Bis-Tris