4E3M

Crystal structure of AmpC beta-lactamase in complex with a 2-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
Collection date	2011-09-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.120, 76.920, 97.600
Unit cell angles	90.00, 116.37, 90.00

Refinement procedure

Resolution	29.523 - 1.440
R-factor	0.1624
Rwork	0.161
R-free	0.19290
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]	29.523		1.480
High resolution limit [Å]	1.440	6.440	1.440
Rmerge	0.031	0.015	0.537
Number of reflections	136592	1349	9918
<I/σ(I)>	18.82	58.68	1.99
Completeness [%]	96.6	81.3	95.3

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