2Y8B

VIM-7 with Oxidised. Structural and computational investigations of VIM-7: Insights into the substrate specificity of VIM metallo-beta- lactamases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Detector	ADSC CCD
Spacegroup name	P 43
Unit cell lengths	69.758, 69.758, 46.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.000 - 1.700
R-factor	0.17535
Rwork	0.171
R-free	0.21472
Structure solution method	OTHER
Starting model (for MR)	NONE
RMSD bond length	0.018
RMSD bond angle	1.685
Data reduction software	XDS
Data scaling software	XDS
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.000	1.790
High resolution limit [Å]	1.700	1.700
Rmerge	0.060	0.380
Number of reflections	24756
<I/σ(I)>	12.1	2.3
Completeness [%]	99.2	95
Redundancy	3.2	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5		22.5-23.5% POLYETHYLENE GLYCOL MONOMETHYL ETHERS (PEG MME) 2K, 0.1 M CALCIUM ACETATE AND 0.1 M SODIUM CACODYLATE PH 5.0