3EK1

Crystal structure of aldehyde dehydrogenase from brucella melitensis biovar abortus 2308

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-08-20
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9999
Spacegroup name	P 1
Unit cell lengths	91.870, 93.010, 143.700
Unit cell angles	92.03, 107.58, 109.65

Refinement procedure

Resolution	19.780 - 2.100
R-factor	0.164
Rwork	0.161
R-free	0.22500
Structure solution method	MR, MR
Starting model (for MR)	2opx modified
RMSD bond length	0.018
RMSD bond angle	1.627
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0046)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.150
High resolution limit [Å]	2.100	2.100
Rmerge	0.061	0.354
Number of reflections	231828
<I/σ(I)>	11.02	2.3
Completeness [%]	94.0	92.5
Redundancy	1.81	1.71

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	PROPLEX-96 F9: 1.0M AMMONIUM SULPHATE, 100MM MES PH 6.5, VAPOR DIFFUSION, TEMPERATURE 298K, pH 6.50, VAPOR DIFFUSION, SITTING DROP