3QXZ

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	2011-02-10
Detector	ADSC QUANTUM 315r
Spacegroup name	P 32
Unit cell lengths	76.170, 76.170, 122.520
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.350
R-factor	0.1522
Rwork	0.151
R-free	0.16890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3GOW
RMSD bond length	0.011
RMSD bond angle	1.372
Data reduction software	MOSFLM
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		1.390
High resolution limit [Å]	1.350	6.040	1.350
Rmerge	0.055	0.020	0.490
Number of reflections	174539	1908	12980
<I/σ(I)>	15.11	39.16	2.9
Completeness [%]	99.9	97.1	99.8
Redundancy	4.5		4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	MyabA.00358.c.A1 PS00900 at 53.9 mg/mL 3C cleaved against PACT screen condition H10, 0.2 M NaKHPO4, 0.1 M BisTris propane pH 6.5, 25% PEG3350 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 219606h10, VAPOR DIFFUSION, SITTING DROP, temperature 289K