4LV0

AmpC beta-lactamase in complex with m-aminophenyl 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	2012-10-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	118.460, 77.460, 97.510
Unit cell angles	90.00, 116.04, 90.00

Refinement procedure

Resolution	45.672 - 1.652
R-factor	0.165
Rwork	0.164
R-free	0.19410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.014
RMSD bond angle	1.513
Data scaling software	XSCALE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.700
High resolution limit [Å]	1.650	7.390	1.650
Rmerge	0.031	0.012	0.519
Number of reflections	91648	984	6524
<I/σ(I)>	20.54	64.68	2.1
Completeness [%]	96.5	87.3	94.1

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