3S6L

Crystal structure of a YadA-like head domain of the trimeric autotransporter adhesin BoaA from Burkholderia pseudomallei solved by iodide ion SAD phasing

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-06
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 3
Unit cell lengths	144.000, 144.000, 144.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.300
R-factor	0.1764
Rwork	0.175
R-free	0.20720
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.346
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.125	0.040	0.633
Number of reflections	44337	526	3251
<I/σ(I)>	17.43	45.99	4.66
Completeness [%]	99.9	94.3	100
Redundancy	12.1		12.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	289	BupsA.01663.c.A9 at 22.5 mg/mL against JCSG+ screen E7 focus screen, 6% isopropanol, 0.1 M Na cacodylate pH 6.9, 0.2 M ZnCl2 soaked with 6% isopropanol, 0.1 M Na cacodylate pH 7.5, 0.2 M ZnCl2, 0.7 M NaI, 22% ethylene glycol for 1 minute, crystal tracking ID 218438h2, VAPOR DIFFUSION, SITTING DROP, temperature 289K