4KZ1

Crystal structure of the soluble domain of VirB8 from Bartonella grahamii

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	2013-05-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	P 41 21 2
Unit cell lengths	60.620, 60.620, 124.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.340 - 2.550
R-factor	0.2051
Rwork	0.203
R-free	0.24910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jf8
RMSD bond length	0.010
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.620
High resolution limit [Å]	2.550	11.400	2.550
Rmerge	0.030	0.012	0.506
Number of reflections	8063	102	579
<I/σ(I)>	42.96	99.54	3.82
Completeness [%]	99.6	85	99.7
Redundancy	6.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	BagrA.18388.a.B2.PW37031 at 6.35 mg/mL against MCSG1 screen condition E6, 0.2 M potassium sulfate, 20% PEG 3350 with 15% ethylene glycol as cryo-protectant; crystal tracking ID 238817e6, unique puck ID acy5-8, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K