4ZVX

Structure of apo human ALDH7A1 in space group P4212

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97916
Spacegroup name	P 4 21 2
Unit cell lengths	159.323, 159.323, 79.801
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.212 - 1.900
R-factor	0.1703
Rwork	0.169
R-free	0.19490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6l
RMSD bond length	0.007
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.020	46.020	1.930
High resolution limit [Å]	1.900	9.860	1.900
Rmerge	0.097	0.029	1.209
Rpim	0.026	0.009	0.336
Total number of observations	1175993	7586	56939
Number of reflections	81138
<I/σ(I)>	20.9	62.5	2.4
Completeness [%]	99.8	98	96.5
Redundancy	14.5	11.2	13.5
CC(1/2)	0.999	0.999	0.743

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.