8TTP

Crystal structure of class C beta-lactamase from Escherichia coli in complex with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2019-04-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	C 1 2 1
Unit cell lengths	155.614, 46.457, 109.126
Unit cell angles	90.00, 116.58, 90.00

Refinement procedure

Resolution	28.510 - 1.430
R-factor	0.1611
Rwork	0.160
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.940
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.430	3.880	1.430
Rmerge	0.059	0.038	0.736
Rmeas	0.067	0.043	0.870
Rpim	0.030	0.019	0.455
Total number of observations	593927
Number of reflections	127325	6662	5658
<I/σ(I)>	9.7
Completeness [%]	98.6	99.5	88.1
Redundancy	4.7	4.8	3.1
CC(1/2)		0.995	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1M HEPES pH7.5, 10% 2-Propanol, 20% Polyethylene glycol 4K