4OE6

Crystal Structure of Yeast ALDH4A1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-10-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 63
Unit cell lengths	109.032, 109.032, 181.246
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.474 - 1.951
R-factor	0.1782
Rwork	0.177
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3v9j
RMSD bond length	0.007
RMSD bond angle	1.026
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.020
High resolution limit [Å]	1.950	4.200	1.950
Rmerge	0.061	0.025	0.525
Number of reflections	88348
<I/σ(I)>	10.4
Completeness [%]	99.9	99.5	100
Redundancy	6.6	6.6	6.5

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