4E3L

Crystal structure of AmpC beta-lactamase in complex with a 3-chloro-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
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	117.650, 77.220, 97.690
Unit cell angles	90.00, 116.42, 90.00

Refinement procedure

Resolution	29.566 - 1.430
R-factor	0.1586
Rwork	0.158
R-free	0.18460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.010
RMSD bond angle	1.381
Data scaling software	XSCALE
Refinement software	PHENIX (1.7.1_743)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.566		1.470
High resolution limit [Å]	1.430	6.400	1.430
Rmerge	0.042	0.022	0.678
Number of reflections	141077	1395	10251
<I/σ(I)>	16.46	40.67	2.07
Completeness [%]	97.6	82.3	96.3

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