3PE8

Crystal structure of Enoyl-CoA hydratase from Mycobacterium smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2010-08-28
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9765
Spacegroup name	H 3 2
Unit cell lengths	87.410, 87.410, 185.190
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.500 - 1.600
R-factor	0.149
Rwork	0.148
R-free	0.16000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h81
RMSD bond length	0.015
RMSD bond angle	1.514
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.500		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.066	0.025	0.492
Number of reflections	35962	454	2445
<I/σ(I)>	24.37	56.5	3.4
Completeness [%]	98.9	97	92.3
Redundancy	9.7		6.46

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	290	Internal tracking number 217319A12. PACT screen condition A12: 0.01 M ZnCl2, 0.1 M Na Oac pH 5, 20% PEG6000 MysmA.01566.a.A1 PW29040 at 25.27 mg/mL, vapor diffusion, sitting drop