5EZ3

Crystal structure Acyl-CoA dehydrogenase from Brucella melitensis in complex with FAD

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	96.920, 141.250, 193.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.755 - 2.150
R-factor	0.1457
Rwork	0.145
R-free	0.17850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3djl
RMSD bond length	0.007
RMSD bond angle	0.891
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.210
High resolution limit [Å]	2.150	10.060	2.150
Rmerge	0.088	0.027	0.511
Rmeas	0.093	0.030	0.462
Total number of observations	566602
Number of reflections	143067	1333	9127
<I/σ(I)>	11.23	32.46	2.11
Completeness [%]	99.1	84.7	97.2
Redundancy	4.34		2.91

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	JCSG+ B5: 40% MPD, 5% PEG 8000, 100mM Na-cacodylate/HCl pH 6.5, BrmeA.01048.a.A1.PS01389 at 22.4 mg/ml; cryo: 20% EG; tray 231351b5; puck lwt7-15