4KZ3

Crystal structure of AmpC beta-lactamase in complex with fragment 44 (5-chloro-3-sulfamoylthiophene-2-carboxylic 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	2012-06-28
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115869
Spacegroup name	C 1 2 1
Unit cell lengths	117.990, 77.360, 97.730
Unit cell angles	90.00, 116.19, 90.00

Refinement procedure

Resolution	29.600 - 1.670
R-factor	0.1538
Rwork	0.153
R-free	0.18410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.013
RMSD bond angle	1.471
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.600		1.710
High resolution limit [Å]	1.670	7.470	1.670
Rmerge	0.038	0.015	0.486
Number of reflections	88118	995	6389
<I/σ(I)>	19.38	63.74	2.34
Completeness [%]	96.2	91.2	94.2

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