4WKT

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-B
Synchrotron site	APS
Beamline	23-ID-B
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	121.294, 167.512, 95.025
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.513 - 1.782
R-factor	0.166
Rwork	0.165
R-free	0.19180
RMSD bond length	0.007
RMSD bond angle	1.043
Refinement software	PHENIX ((phenix.refine: 1.9_1678))

Data quality characteristics

	Overall
Low resolution limit [Å]	47.513
High resolution limit [Å]	1.780
Number of reflections	92191
<I/σ(I)>	10.1
Completeness [%]	99.9
Redundancy	5.7

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)