4E3J

Crystal structure of AmpC beta-lactamase in complex with a designed 4-tetrazolyl benzene 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	2011-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.440, 76.540, 97.740
Unit cell angles	90.00, 116.88, 90.00

Refinement procedure

Resolution	29.490 - 1.800
R-factor	0.1811
Rwork	0.179
R-free	0.22110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.011
RMSD bond angle	1.306
Data scaling software	XSCALE
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.490		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.058	0.022	0.414
Number of reflections	68951	787	4836
<I/σ(I)>	11.88	30.82	2
Completeness [%]	95.3	91.7	90.6

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