7O0O

Crystal structure of the B3 metallo-beta-lactamase L1 with hydrolysed ertapenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-07-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	P 64 2 2
Unit cell lengths	105.803, 105.803, 98.149
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	32.720 - 1.450
R-factor	0.155
Rwork	0.154
R-free	0.16920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5evd
Data reduction software	DIALS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.570	1.470
High resolution limit [Å]	1.450	1.450
Rpim	0.024	0.540
Number of reflections	57760	2805
<I/σ(I)>	18.2	1.4
Completeness [%]	100.0	98.6
Redundancy	36.7	30.3
CC(1/2)	0.999	0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	100 mM Hepes pH 7.75, 2.0 M ammonium sulphate, 1.5% PEG400. 1 ul protein (15 mg/ml) mixed with 1 ul reservoir.