5MXR

Crystal Structure of the Acquired VIM-2 Metallo-beta-Lactamase in Complex with ANT-330 Inhibitor

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	2014-02-03
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	I 2 2 2
Unit cell lengths	67.650, 78.380, 78.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.580 - 1.750
R-factor	0.1999
Rwork	0.198
R-free	0.24200
RMSD bond length	0.019
RMSD bond angle	1.968
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	Aimless (0.3.11)
Phasing software	MOLREP (11.4.3)
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.580	31.230	1.780
High resolution limit [Å]	1.750	9.090	1.750
Rmerge	0.146	0.123	0.729
Rmeas	0.158	0.134	0.797
Rpim	0.058	0.050	0.314
Number of reflections	21376
<I/σ(I)>	7.5
Completeness [%]	99.6	98.1	99.7
Redundancy	6.6	5.9	6
CC(1/2)	0.990	0.993	0.809

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	298	0.1 M cacodylate, 0.2 M Na-acetate, 5 mM DTT, 26% PEG8000