6U2X

Structure of ALDH7A1 mutant E399G 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	2019-03-18
Detector	RDI CMOS_8M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	155.270, 161.650, 158.800
Unit cell angles	90.00, 94.41, 90.00

Refinement procedure

Resolution	49.159 - 2.150
R-factor	0.177
Rwork	0.174
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260: ???)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.160	2.190
High resolution limit [Å]	2.150	2.150
Rmerge	0.214	1.323
Rmeas	0.226	1.419
Rpim	0.072	0.508
Total number of observations	2054217	79131
Number of reflections	207132	10198
<I/σ(I)>	9.1	1.5
Completeness [%]	97.9	97.7
Redundancy	9.9	7.8
CC(1/2)	0.990	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	25% PEG 3350, 0.2 M sodium chloride, 0.1 M Bis-Tris pH 6.5