4E3I

Crystal structure of AmpC beta-lactamase in complex with a designed 3-carboxyl benzyl sulfonamide boronic acid inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	80
Detector technology	CCD
Collection date	2011-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.460, 77.140, 97.750
Unit cell angles	90.00, 116.67, 90.00

Refinement procedure

Resolution	29.545 - 1.600
R-factor	0.1648
Rwork	0.164
R-free	0.18880
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.010
RMSD bond angle	1.313
Data scaling software	XSCALE
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.545		1.640
High resolution limit [Å]	1.600	7.160	1.600
Rmerge	0.038	0.019	0.540
Number of reflections	98113	909	7171
<I/σ(I)>	14.65	37.81	1.99
Completeness [%]	94.5	73.8	93.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.8	293	1.7 M POTASSIUM PHOSPHATE, pH 8.8, vapor diffusion, hanging drop, temperature 293K