3O88

Crystal structure of AmpC beta-lactamase in complex with a 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]	100
Detector technology	CCD
Collection date	2009-11-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115872
Spacegroup name	C 1 2 1
Unit cell lengths	118.030, 77.390, 97.410
Unit cell angles	90.00, 115.89, 90.00

Refinement procedure

Resolution	29.539 - 1.640
R-factor	0.1812
Rwork	0.181
R-free	0.21030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.011
RMSD bond angle	1.374
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.6_289)
Refinement software	PHENIX (1.6_289)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.720
High resolution limit [Å]	1.640	4.900	1.640
Rmerge	0.041	0.022	0.448
Number of reflections	95186	3175	12732
<I/σ(I)>	15.3	38	2.5
Completeness [%]	98.5	84.6	99.5
Redundancy	3.05

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.7	293	1.7 M Potassium Phosphate, pH 8.7, VAPOR DIFFUSION, HANGING DROP, temperature 293K