3T3W

Crystal structure of probable enoyl-COA hydratase from mycobacterium thermoresistibile

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97740
Spacegroup name	P 43 21 2
Unit cell lengths	124.240, 124.240, 212.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.220 - 1.800
R-factor	0.14
Rwork	0.139
R-free	0.16500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB deposition 3ome modified with CCP4 program CHAINSAW search was done with 3ome hexamer
RMSD bond length	0.014
RMSD bond angle	1.579
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.088	0.538
Number of reflections	153457
<I/σ(I)>	34.73	5
Completeness [%]	100.0	99.7
Redundancy	24.2	13.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	290	MD PACT SCREEN F3: 200MM NAI, 100MM BISTRISPROPANE PH 6.5, 20% PEG 3350; MYTHA.00358.B.A1 PS00659 AT 18MG/ML, PH N/A, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K