4ZUK

Structure ALDH7A1 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	2014-09-24
Detector	RDI CMOS_8M
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	155.666, 161.579, 158.932
Unit cell angles	90.00, 94.76, 90.00

Refinement procedure

Resolution	62.890 - 2.001
R-factor	0.1729
Rwork	0.171
R-free	0.21830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6l
RMSD bond length	0.007
RMSD bond angle	1.021
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]	62.890	62.890	2.030
High resolution limit [Å]	2.000	10.960	2.000
Rmerge	0.106	0.023	1.050
Rpim	0.063	0.015	0.626
Total number of observations	995590	5936	46379
Number of reflections	261450
<I/σ(I)>	12.7	42	1.3
Completeness [%]	99.5	98.6	96.1
Redundancy	3.8	3.6	3.7
CC(1/2)	0.997	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Protein stock solution contained 3 mg/mL ALDH7A1 and 5 mM NAD+. The reservoir contained 0.2 M ammonium sulfate and 20% PEG 3350, 0.1 mM Bis-Tris pH 6.5.