6WGQ

The crystal structure of a beta-lactamase from Shigella flexneri 2a str. 2457T

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 21 1
Unit cell lengths	46.419, 73.767, 109.512
Unit cell angles	90.00, 92.40, 90.00

Refinement procedure

Resolution	46.380 - 1.800
R-factor	0.1546
Rwork	0.153
R-free	0.19160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6dpz
RMSD bond length	0.007
RMSD bond angle	0.856
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]	46.400	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.116	0.559
Rmeas	0.134	0.680
Rpim	0.067	0.377
Number of reflections	66678	2899
<I/σ(I)>	19.1	2.4
Completeness [%]	98.2	86.5
Redundancy	3.8	2.8
CC(1/2)	0.988	0.661

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	0.1M HEPES:NaOH 30% (w/v) PEG 1000