6UR3

Serendipitous Discovery of Aryl Boronic Acids as beta-Lactamase Inhibitors

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.731, 71.460, 104.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.030 - 1.423
R-factor	0.1579
Rwork	0.157
R-free	0.17880
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.530
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	104.763	104.763	1.460
High resolution limit [Å]	1.420	6.360	1.423
Rmerge		0.017	0.554
Rmeas	0.047	0.020	0.662
Rpim	0.018	0.008	0.262
Number of reflections	62159	824	4431
<I/σ(I)>	24.4	31	1.4
Completeness [%]	97.4	99.3	95.2
Redundancy	6.5	5.9	6.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	18% PEG 3350, 10% isopropanol, 100 mM Imidazole, pH=6.5; seeding