3JUP

Crystal Structure of PhzA/B from Burkholderia cepacia R18194 in complex with (S)-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	2008-05-05
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97886
Spacegroup name	P 32 2 1
Unit cell lengths	64.720, 64.720, 160.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.700 - 1.900
R-factor	0.175
Rwork	0.173
R-free	0.21800
RMSD bond length	0.022
RMSD bond angle	1.846
Data scaling software	XSCALE
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.700		2.000
High resolution limit [Å]	1.900	20.000	1.900
Rmerge	0.049		0.570
Number of reflections	31529		4395
<I/σ(I)>	27.14		4.6
Completeness [%]	99.8		100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		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 5 mM (S)-5-bromo-2-(piperidin-3-ylamino)benzoic acid, vapor diffusion, hanging drop, temperature 284K