2O2I

Crystal structure of haloalkane dehalogenase Rv2579 from Mycobacterium tuberculosis complexed with 1,3-propandiol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Detector technology	CCD
Collection date	2006-05-11
Detector	ADSC QUANTUM 210
Spacegroup name	C 2 2 21
Unit cell lengths	60.820, 65.190, 126.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.350 - 1.500
R-factor	0.146
Rwork	0.144
R-free	0.17600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1mj5
RMSD bond length	0.021
RMSD bond angle	1.843
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	63.043	1.580
High resolution limit [Å]	1.500	1.500
Rmerge	0.097	0.193
Total number of observations		15268
Number of reflections	39855
<I/σ(I)>	5.2	3.6
Completeness [%]	98.4	92.9
Redundancy	4.3	2.8

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