8R5U

VIM-2 metallo-beta-lactamase in complex with benzebisheterocycle compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.87
Spacegroup name	C 1 2 1
Unit cell lengths	102.636, 79.375, 67.585
Unit cell angles	90.00, 130.43, 90.00

Refinement procedure

Resolution	33.789 - 1.560
R-factor	0.1631
Rwork	0.161
R-free	0.19860
Structure solution method	FOURIER SYNTHESIS
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.790	1.590
High resolution limit [Å]	1.560	1.560
Rpim	0.066	0.829
Number of reflections	58649	2895
<I/σ(I)>	6.7	1
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.996	0.466

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	28% PEG3350, 0.1M Mg(HCO2)2