7OVE

Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 10 (JMV-7210)

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 EIGER2 XE 16M
Wavelength(s)	0.979499
Spacegroup name	I 2 2 2
Unit cell lengths	68.116, 78.133, 79.300
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.400 - 1.920
R-factor	0.193
Rwork	0.190
R-free	0.24740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sp7
RMSD bond length	0.007
RMSD bond angle	1.446
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]	55.660	2.020
High resolution limit [Å]	1.920	1.920
Rmerge	0.124	0.714
Rmeas	0.144	0.825
Rpim	0.073	0.410
Number of reflections	16503	2369
<I/σ(I)>	9.5	2.5
Completeness [%]	99.4	100
Redundancy	7.4	7.8
CC(1/2)	0.994	0.807

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M cacodilate (pH 6.5), 5 mM DTT , 0.2 M Na-acetate, 26% PEG 8000