2ZJF

Crystal structure of Mycobacterium tuberculosis epoxide hydrolase B complexed with an inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	105
Detector technology	CCD
Collection date	2007-11-23
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97930
Spacegroup name	P 41 21 2
Unit cell lengths	66.415, 66.415, 156.829
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.202
Rwork	0.202
R-free	0.25600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ek1
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Number of reflections	14465
<I/σ(I)>	14.7	2.4
Completeness [%]	99.9	99.7
Redundancy	7.7	7.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	20% Isopropanol, 0.2 M CaCl2, 0.1 M Sodium acetate buffer, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K