4OE4

Crystal Structure of Yeast ALDH4A1 Complexed with NAD+

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	2012-07-01
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	108.037, 108.037, 181.027
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.741 - 2.168
R-factor	0.1745
Rwork	0.173
R-free	0.21220
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	same structure without NAD
RMSD bond length	0.008
RMSD bond angle	1.087
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	93.563	93.563	2.290
High resolution limit [Å]	2.168	6.860	2.170
Rmerge		0.021	0.583
Total number of observations		8730	39868
Number of reflections	63148
<I/σ(I)>	16.5	26.9	1.3
Completeness [%]	99.8	99.4	98.9
Redundancy	4.4	4.3	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	8 - 14 % (w/v) polyethylene glycol (PEG) 3350, 0.1 M (NH4)2SO4, and 0.1 M Bis-Tris at pH 5.5 - 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K