7PP0

Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 28 (JMV-7038)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	68.071, 78.128, 79.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.760 - 1.730
R-factor	0.1785
Rwork	0.176
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sp7
RMSD bond length	0.009
RMSD bond angle	1.686
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.760	1.820
High resolution limit [Å]	1.730	1.730
Rmerge	0.086	0.845
Rmeas	0.092	0.911
Rpim	0.034	0.337
Number of reflections	22531	3242
<I/σ(I)>	12.3	2.4
Completeness [%]	100.0	100
Redundancy	7.5	7.2
CC(1/2)	0.999	0.821

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M cacodilate pH 6.5, 5mM DTT, 0.2M Na Acetate, 26% peg 8000