3HE2

Crystal structure of enoyl-CoA hydratase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-04-03
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	70.120, 76.470, 134.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.19
Rwork	0.187
R-free	0.24100
Structure solution method	MR, MR
Starting model (for MR)	2qq3 modified with ccp4 program chainsaw
RMSD bond length	0.016
RMSD bond angle	1.477
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.140	2.360
High resolution limit [Å]	2.300	2.300
Rmerge	0.078	0.487
Number of reflections	32742
<I/σ(I)>	18.86	4.3
Completeness [%]	99.6	100
Redundancy	4.85	4.96

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		290	HAMPTON INDEX, H11: 30% PEG 2000 MME, 100MM KSCN, MYTUD.01381.A AT 32.5G/ML, VAPOR DIFFUSION, SITTING DROP, temperature 290K