4LV1

AmpC beta-lactamase in complex with [1-(3-chlorophenyl)-1H-pyrazol-4-yl] boronic acid

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	2012-09-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.580, 77.540, 97.640
Unit cell angles	90.00, 116.46, 90.00

Refinement procedure

Resolution	45.549 - 1.740
R-factor	0.1712
Rwork	0.170
R-free	0.19530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.014
RMSD bond angle	1.498
Data scaling software	XSCALE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.041	0.014	0.531
Number of reflections	81119	949	5950
<I/σ(I)>	20.57	62.76	2.37
Completeness [%]	99.7	98.4	99.8

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