4LV3

AmpC beta-lactamase in complex with (3,5-di-tert-butylphenyl) 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	118.550, 76.790, 98.080
Unit cell angles	90.00, 115.72, 90.00

Refinement procedure

Resolution	44.181 - 1.420
R-factor	0.179
Rwork	0.178
R-free	0.19240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.012
RMSD bond angle	1.462
Data scaling software	XSCALE
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.460
High resolution limit [Å]	1.420	6.350	1.420
Rmerge	0.035	0.020	0.421
Number of reflections	144020	1519	10324
<I/σ(I)>	21.72	51.53	3.47
Completeness [%]	96.5	86.5	93.9

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