3SLL

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	2011-02-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97740
Spacegroup name	P 21 21 21
Unit cell lengths	80.090, 131.650, 148.710
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.350
R-factor	0.2054
Rwork	0.203
R-free	0.25780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3h81
RMSD bond length	0.014
RMSD bond angle	1.402
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.410
High resolution limit [Å]	2.350	10.510	2.350
Rmerge	0.134	0.029	0.469
Number of reflections	65136	837	4835
<I/σ(I)>	13.16	37.01	4.3
Completeness [%]	98.4	98.6	99.9
Redundancy	7		6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MyabA.00305.a.A1 at 34.6 mg/mL against JCSG+ screen condition B12, 0.2 M potassium citrate, 20% PEG 3350 with 25% ethylene glycol as cryo-protection reagent, crystal tracking ID 219708b12, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K