4KZ8

Crystal structure of AmpC beta-lactamase in complex with fragment 20 (1,3-diethyl-2-thioxodihydropyrimidine-4,6(1H,5H)-dione)

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	2012-05-31
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.115869
Spacegroup name	C 1 2 1
Unit cell lengths	117.610, 77.800, 98.690
Unit cell angles	90.00, 116.59, 90.00

Refinement procedure

Resolution	29.857 - 2.282
R-factor	0.1626
Rwork	0.161
R-free	0.21270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ke4
RMSD bond length	0.005
RMSD bond angle	0.930
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX (dev_1314)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.857		2.340
High resolution limit [Å]	2.280	10.210	2.280
Rmerge	0.032	0.014	0.106
Number of reflections	32352	408	2605
<I/σ(I)>	28.12	61.31	10.72
Completeness [%]	88.8	92.9	98.2

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