6W34

Crystal Structure of Class A Beta-lactamase from Bacillus cereus

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	2019-03-21
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97624
Spacegroup name	P 1
Unit cell lengths	42.809, 43.835, 68.612
Unit cell angles	94.94, 91.38, 92.79

Refinement procedure

Resolution	43.610 - 1.450
R-factor	0.1609
Rwork	0.159
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDBID 3QHY
RMSD bond length	0.005
RMSD bond angle	0.750
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.480
High resolution limit [Å]	1.450	1.450
Rmerge	0.098	0.702
Number of reflections	78371	3428
<I/σ(I)>	17.1	1.38
Completeness [%]	89.5	78.4
Redundancy	3.6	2.6
CC(1/2)	0.980	0.622

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	0.2 M Magnesium chloride, 0.1 M MES pH 6.5