3LA9

Crystal structure of the trimeric autotransporter adhesin head domain BpaA from Burkholderia pseudomallei, iodide phased

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2009-11-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	50.780, 50.780, 135.660
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.220 - 2.050
R-factor	0.117
Rwork	0.115
R-free	0.15400
Structure solution method	SAD
RMSD bond length	0.010
RMSD bond angle	1.142
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.100
High resolution limit [Å]	2.050	2.050
Rmerge	0.025	0.039
Number of reflections	8173	1196
<I/σ(I)>	53.75	31
Completeness [%]	99.5	96
Redundancy	5.43	3.62

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	289	Original hit: PACT B1, 0.1 M MIB buffer pH 4.0, 25% PEG 1500; soaked into 0.1 M MIB buffer pH 4.0, 1.0 M KI, 35% PEG 1500 for 1 hour; crystal tracking ID 203140b1, VAPOR DIFFUSION, SITTING DROP, temperature 289K