3TRR

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	2011-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 1 21 1
Unit cell lengths	64.427, 82.738, 157.163
Unit cell angles	90.00, 98.06, 90.00

Refinement procedure

Resolution	46.560 - 2.090
R-factor	0.193
Rwork	0.191
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qxi
RMSD bond length	0.010
RMSD bond angle	1.343
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall
Low resolution limit [Å]	46.560
High resolution limit [Å]	2.090
Rmerge	0.067
Number of reflections	95231
<I/σ(I)>	14.98
Completeness [%]	99.2
Redundancy	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.5	290	INTERNAL TRACKING NUMBER219728. MORPHEUS SCREEN A5. 0.1M SODIUM HEPES; MOPS (ACID), 0.06M MGCL2/CACL2, 30% W/V PEGMME 550/ PEG 20,000, CRYO 20% ETHYLENE GLYCOL MYABA.01530.F.A1 PW30398 27.53MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K, pH 7.50