3SWX

Crystal structure of a probable enoyl-CoA hydratase/isomerase from Mycobacterium abscessus

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	2011-03-26
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97
Spacegroup name	C 1 2 1
Unit cell lengths	126.417, 77.582, 85.759
Unit cell angles	90.00, 123.61, 90.00

Refinement procedure

Resolution	50.000 - 2.100
R-factor	0.1631
Rwork	0.161
R-free	0.20750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3aio
RMSD bond length	0.013
RMSD bond angle	1.381
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.098	0.068	0.258
Number of reflections	40439
<I/σ(I)>	9.9
Completeness [%]	99.8	99.7	99.3
Redundancy	5.5	5.3	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	Protein: 27.9 mg/ml. Crystalant: 45% MPD, 0.1M BisTris pH 5.5, 0.2M Calcium chloride. Cryoprotection: 25% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 289K