4ZUL

Structure ALDH7A1 complexed with alpha-aminoadipate

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)	0.9791
Spacegroup name	C 1 2 1
Unit cell lengths	154.430, 162.534, 158.678
Unit cell angles	90.00, 95.04, 90.00

Refinement procedure

Resolution	41.789 - 1.760
R-factor	0.1699
Rwork	0.168
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2j6l
RMSD bond length	0.006
RMSD bond angle	1.000
Data reduction software	XDS
Data scaling software	Aimless (0.2.17)
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.860	47.860	1.790
High resolution limit [Å]	1.760	9.640	1.760
Rmerge	0.066	0.021	0.657
Rpim	0.040	0.013	0.404
Total number of observations	1405606	7992	68052
Number of reflections	381768
<I/σ(I)>	12.3	33.1	1.9
Completeness [%]	99.4	94.3	99.8
Redundancy	3.7	3.5	3.6
CC(1/2)	0.998	0.999	0.682

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	The reservoir contained 0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 0.1 M Tris-HCl pH 8.0, and 20% w/v PEG 4000. The protein stock solution contained 3 mg/mL ALDH7A1 and 50 millimolar alpha-aminoadipate.