4U83

Structure of Brucella Abortus Butyryl-CoA dehydrogenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-11
Detector	RAYONIX MX-225
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	74.970, 101.920, 95.910
Unit cell angles	90.00, 98.37, 90.00

Refinement procedure

Resolution	48.199 - 1.800
R-factor	0.1615
Rwork	0.160
R-free	0.19330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4n5f
RMSD bond length	0.008
RMSD bond angle	1.052
Data reduction software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1760))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.087	0.032	0.509
Rmeas	0.102	0.038	0.594
Total number of observations	495552
Number of reflections	131545	1516	9709
<I/σ(I)>	11.38	27.85	2.74
Completeness [%]	99.7	98.1	99.7
Redundancy	3.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	RigakuReagents MCSG-1 screen, G4: 0.1M Potassium Sodium Tartrate and 20% w/v PEG 3,350, cryo 20% EG; BrabA.00027.f.B1.PW37493 at 27.5mg/ml, tray 255764g4, puck uwi5-2