6EW3

Crystal structure of the metallo-beta-lactamase VIM-2 with ML302F

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	102.480, 78.910, 67.460
Unit cell angles	90.00, 130.48, 90.00

Refinement procedure

Resolution	51.312 - 2.140
R-factor	0.1711
Rwork	0.169
R-free	0.20960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz3
RMSD bond length	0.002
RMSD bond angle	0.541
Data reduction software	xia2
Data scaling software	xia2
Phasing software	REFMAC
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.320	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.112	0.517
Rmeas	0.154	0.707
Rpim	0.106	0.479
Number of reflections	22190	1632
<I/σ(I)>	8.7	2.1
Completeness [%]	98.2	98.4
Redundancy	3.4	3.4
CC(1/2)	0.982	0.699

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	1mM TCEP, 10mM ML302, 50mM HEPES pH 7.5, 100mM NaCl, 0.1mM ZnCl2, 0.1M magnesium formate, 25% PEG 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K