6V0Z

Structure of ALDH7A1 mutant R441C 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	2019-10-22
Detector	RDI CMOS_8M
Wavelength(s)	1.00003
Spacegroup name	C 1 2 1
Unit cell lengths	154.964, 161.647, 158.542
Unit cell angles	90.00, 94.45, 90.00

Refinement procedure

Resolution	48.073 - 2.020
R-factor	0.1964
Rwork	0.194
R-free	0.24880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4zuk
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.14-3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.073	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.176	1.646
Rmeas	0.207	1.973
Rpim	0.108	1.077
Total number of observations		41141
Number of reflections	252123	12517
<I/σ(I)>	6.5	0.7
Completeness [%]	99.3	99.6
Redundancy	3.6	3.3
CC(1/2)	0.987	0.345

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	21% PEG 3350, 0.2 M magnesium chloride, Bis-Tris pH 6.2