3JUN

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in simultaneous complex with racemic 5-bromo-2-(piperidin-3-ylamino)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-27
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	P 32 2 1
Unit cell lengths	64.660, 64.660, 161.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.700 - 1.800
R-factor	0.177
Rwork	0.175
R-free	0.21700
RMSD bond length	0.026
RMSD bond angle	1.927
Data scaling software	XSCALE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.700	1.900
High resolution limit [Å]	1.800	1.800
Rmerge		0.442
Number of reflections	37044
<I/σ(I)>		4.2
Completeness [%]	99.8	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			284	16-20% (w/v) PEG3350, 0.2 M NH4OAc, 0.1 M Bis-Tris pH 6.1-6.7; complex prepared by overnight soaking in mother liquor containing 4 mM racemic 5-bromo-2-(piperidin-3-ylamino)benzoic acid, vapor diffusion, hanging drop, temperature 284K