7OVF

Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in Complex with compound 8 (JMV-7207)

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	2019-12-13
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.979499
Spacegroup name	I 2 2 2
Unit cell lengths	67.967, 78.069, 79.114
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.570 - 1.900
R-factor	0.1878
Rwork	0.184
R-free	0.26330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6sp7
RMSD bond length	0.008
RMSD bond angle	1.439
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]	55.570	1.980
High resolution limit [Å]	1.880	1.880
Rmerge	0.102	0.814
Rmeas	0.118	0.953
Rpim	0.059	0.490
Number of reflections	15310	2087
<I/σ(I)>	9.5	2.3
Completeness [%]	89.5	99.4
Redundancy	7.3	7
CC(1/2)	0.995	0.712

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