9BZN

High resolution structure of class A Beta-lactamase from Bordetella bronchiseptica RB50

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	2018-11-18
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	36.064, 79.549, 42.891
Unit cell angles	90.00, 108.28, 90.00

Refinement procedure

Resolution	31.450 - 1.050
R-factor	0.128
Rwork	0.127
R-free	0.14090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.835
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.070
High resolution limit [Å]	1.050	1.050
Rmerge	0.087	0.352
Rpim	0.033	0.137
Number of reflections	97955	3838
<I/σ(I)>	23.85	5.24
Completeness [%]	91.4	71.9
Redundancy	6.7	6.1
CC(1/2)	0.992	0.942

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		289	0.1 M Succinic acid pH 7.0; 15% PEG 3350