4WKV

n-Alkylboronic Acid Inhibitors Reveal Determinants of Ligand Specificity in the Quorum-Quenching and Siderophore Biosynthetic Enzyme PvdQ

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-07
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.99
Spacegroup name	C 2 2 21
Unit cell lengths	120.660, 166.507, 94.519
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.260 - 2.143
R-factor	0.1534
Rwork	0.151
R-free	0.19320
RMSD bond length	0.008
RMSD bond angle	1.027
Refinement software	PHENIX ((phenix.refine: 1.9_1678))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.300
High resolution limit [Å]	2.143
Number of reflections	52338
<I/σ(I)>	13.1
Completeness [%]	99.9
Redundancy	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Hepes (50 mM) at pH 7.5; RbCl (80 mM); PEG-4000 (10% (w/v))