6O4I

Structure of ALDH7A1 mutant E399D 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	2018-10-04
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.110, 160.140, 157.870
Unit cell angles	90.00, 95.07, 90.00

Refinement procedure

Resolution	49.028 - 1.750
R-factor	0.1951
Rwork	0.193
R-free	0.24080
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	4zul
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.030	49.030	1.780
High resolution limit [Å]	1.750	9.590	1.750
Rmerge	0.093	0.036	1.064
Rmeas	0.098	0.038	1.209
Rpim	0.031	0.012	0.552
Total number of observations	3102032
Number of reflections	379396	2409	16703
<I/σ(I)>	12.2
Completeness [%]	98.6	98.9	87.8
Redundancy	8.2	10.7	4.4
CC(1/2)	0.998	0.998	0.536

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.4	293	0.2 M MgCl2, 0.1 M Bis-Tris pH 5.4, and 25% (w/v) PEG 3350