6UQS

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	2012-03-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	44.744, 72.168, 105.218
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.510 - 1.370
R-factor	0.1552
Rwork	0.154
R-free	0.17660
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.666
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]	105.218	105.218	1.440
High resolution limit [Å]	1.368	4.330	1.370
Rmerge		0.088	0.519
Rmeas	0.119	0.102	0.618
Rpim	0.047	0.040	0.250
Total number of observations	451173	15920	59241
Number of reflections	70690	2530	9977
<I/σ(I)>	10.6	19.1	3.4
Completeness [%]	97.4	99.7	95.4
Redundancy	6.4	6.3	5.9

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