8A4M

Crystal structure of the VIM-2 acquired metallo-beta-Lactamase in complex with compound 8 (JMV-7061)

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)	0.9795
Spacegroup name	I 2 2 2
Unit cell lengths	67.883, 78.429, 80.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.820 - 1.980
R-factor	0.2014
Rwork	0.199
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7ovf
RMSD bond length	0.007
RMSD bond angle	1.566
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.020	2.090
High resolution limit [Å]	1.980	1.980
Rmerge	0.066	0.609
Rmeas	0.073	0.668
Rpim	0.029	0.272
Number of reflections	15131	2138
<I/σ(I)>	13.5	2.4
Completeness [%]	99.6	99.1
Redundancy	6.1	5.9
CC(1/2)	0.999	0.833

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