6XJ3

Crystal structure of Class D beta-lactamase from Klebsiella quasipneumoniae in complex with avibactam

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-04
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	69.552, 88.669, 76.100
Unit cell angles	90.00, 99.15, 90.00

Refinement procedure

Resolution	34.590 - 1.850
R-factor	0.1818
Rwork	0.180
R-free	0.21930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1k38
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.039	0.034	0.322
Rmeas	0.046	0.041	0.420
Rpim	0.025	0.022	0.265
Total number of observations	253183
Number of reflections	75097	3933	2997
<I/σ(I)>	12
Completeness [%]	96.7	98.5	78.1
Redundancy	3.4	3.5	2.3
CC(1/2)		0.998	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.2M Calcium chloride, 0.1M Tris-chloride, 25% PEG4000