4ZVY

Structure of human ALDH7A1 complexed with NAD+ in space group P4212

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	2014-09-24
Detector	RDI CMOS_8M
Wavelength(s)	1.00
Spacegroup name	P 4 21 2
Unit cell lengths	159.111, 159.111, 79.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.070 - 1.900
R-factor	0.1833
Rwork	0.182
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6l
RMSD bond length	0.007
RMSD bond angle	0.967
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.070	53.070	1.940
High resolution limit [Å]	1.900	9.690	1.900
Rmerge	0.102	0.025	1.445
Rpim	0.028	0.007	0.411
Total number of observations	1178496	8968	57933
Number of reflections	80661
<I/σ(I)>	24	84.4	1.8
Completeness [%]	99.8	99.3	96.8
Redundancy	14.6	12.4	13.1
CC(1/2)	0.999	0.999	0.697

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The reservoir contained 0.1 M Hepes pH 7.5, 0.1 M magnesium chloride hexahydrate, and 20% (w/v) PEG 3350.