3O87

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	118.130, 76.190, 97.380
Unit cell angles	90.00, 116.16, 90.00

Refinement procedure

Resolution	38.432 - 1.780
R-factor	0.1888
Rwork	0.188
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.011
RMSD bond angle	1.355
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]	40.000	40.000	1.880
High resolution limit [Å]	1.780	4.900	1.780
Rmerge	0.058	0.028	0.455
Number of reflections	72664	3576	10722
<I/σ(I)>	12.57	30.6	2.7
Completeness [%]	97.5	96.9	95.7
Redundancy	2.95

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