6WGR

The crystal structure of a beta-lactamase from Staphylococcus aureus subsp. aureus USA300_TCH1516

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	2020-03-03
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97918
Spacegroup name	P 1
Unit cell lengths	52.357, 52.505, 89.662
Unit cell angles	75.63, 81.05, 64.12

Refinement procedure

Resolution	43.150 - 1.880
R-factor	0.1689
Rwork	0.167
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3blm
RMSD bond length	0.007
RMSD bond angle	0.855
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.200	1.910
High resolution limit [Å]	1.880	1.880
Rmerge	0.119	0.807
Rmeas	0.136	0.963
Rpim	0.064	0.511
Number of reflections	66212	3126
<I/σ(I)>	16.4	1.06
Completeness [%]	98.4	92.7
Redundancy	4.3	3
CC(1/2)	0.991	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1M HEPES:NaOH 20% (w/v) PEG 4000, 10% (v/v) 2-Propanol