3OME

Crystal structure of a probable ENOYL-COA Hydratase from Mycobacterium Smegmatis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-07-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.000
Spacegroup name	C 1 2 1
Unit cell lengths	145.220, 86.650, 140.050
Unit cell angles	90.00, 97.93, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.147
Rwork	0.145
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h8l
RMSD bond length	0.015
RMSD bond angle	1.340
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.079	0.497
Number of reflections	107914
<I/σ(I)>	11.89	2.7
Completeness [%]	99.9	99.8
Redundancy	4.5	4.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	EBS JCSG+ SCEEN E11: 160MM CAOAC2, 80MM CACODYLATE PH 6.5, 14.4% PEG 8000, 20% GLYCEROL, MYSMA.00358.E.A1 PS00544 AT 30MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K