2O2H

Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,2-dichloroethane

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Detector technology	CCD
Collection date	2006-05-07
Detector	ADSC QUANTUM 315
Spacegroup name	C 2 2 21
Unit cell lengths	62.120, 64.460, 134.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.260 - 1.600
R-factor	0.145
Rwork	0.143
R-free	0.17300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mj5
RMSD bond length	0.023
RMSD bond angle	1.942
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.660
High resolution limit [Å]	1.600	1.600
Rmerge	0.086	0.554
Number of reflections	35880
<I/σ(I)>	8	3.28
Completeness [%]	99.6	99.9
Redundancy	5	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% PEG 4000, 0.2M magnesium acetate, 0.1M Tris, 5% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% PEG 4000, 0.2M magnesium acetate, 0.1M Tris, 5% ethylene glycol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K