7LUU

Kinetic and Structural Characterization of the First B3 Metallo-beta-Lactamase with an Active Site Glutamic Acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.95372
Spacegroup name	P 21 21 2
Unit cell lengths	62.640, 75.420, 56.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.190 - 1.680
R-factor	0.1433
Rwork	0.141
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3vpe
RMSD bond length	0.020
RMSD bond angle	1.549
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.190	1.710
High resolution limit [Å]	1.680	1.680
Rmerge	0.069	0.669
Rmeas	0.072	0.697
Rpim	0.020	0.190
Number of reflections	31438	1534
<I/σ(I)>	20.1	2.8
Completeness [%]	99.9	97.2
Redundancy	13.4	12.8
CC(1/2)	1.000	0.902

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298.15	in 0.2 M LiSO4, 0.1 M Tris, pH 8.5, and 1.26 M NH4SO4