5EGL

The structural and biochemical characterization of acyl-coa hydrolase from Staphylococcus aureus in complex with Butyryl Coenzyme A, Coenzyme A, and Coenzyme A disulfide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-10-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9537
Spacegroup name	P 65 2 2
Unit cell lengths	142.260, 142.260, 163.892
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.835 - 2.100
R-factor	0.2142
Rwork	0.212
R-free	0.24630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ncp
RMSD bond length	0.006
RMSD bond angle	1.112
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (dev_1894)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.840	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.027	0.200
Number of reflections	57467
<I/σ(I)>	13.83	3.23
Completeness [%]	100.0	100
Redundancy	2	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		296	4M Sodium formate