4WKS

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	2013-06-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.99
Spacegroup name	C 2 2 21
Unit cell lengths	121.862, 167.471, 94.450
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.587 - 1.629
R-factor	0.1591
Rwork	0.158
R-free	0.18990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4m1j
RMSD bond length	0.019
RMSD bond angle	1.707
Refinement software	PHENIX ((phenix.refine: 1.9_1678))

Data quality characteristics

	Overall
Low resolution limit [Å]	42.600
High resolution limit [Å]	1.600
Number of reflections	119528
<I/σ(I)>	12.7
Completeness [%]	99.5
Redundancy	3.8

Crystallization Conditions

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