4ZVW

Structure of apo human ALDH7A1 in space group C2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	CCD
Collection date	2013-11-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	157.016, 162.520, 160.045
Unit cell angles	90.00, 94.10, 90.00

Refinement procedure

Resolution	159.636 - 2.400
R-factor	0.2285
Rwork	0.226
R-free	0.27470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6l
RMSD bond length	0.003
RMSD bond angle	0.738
Data reduction software	XDS
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	159.640	159.640	2.440
High resolution limit [Å]	2.400	13.150	2.400
Rmerge	0.150	0.058	0.313
Rpim	0.092	0.036	0.195
Total number of observations	559499	3305	26626
Number of reflections	153212
<I/σ(I)>	6.3	8.8	3.1
Completeness [%]	98.2	93.9	99.7
Redundancy	3.7	3.6	3.5
CC(1/2)	0.967	0.993	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The reservoir contained 0.2 M ammonium sulfate, 20% (w/v) polyethylene glycol (PEG) 3350, and 0.1 mM Bis-Tris pH 6.5.