6YRP

Crystal Structure of the VIM-2 Acquired Metallo-beta-Lactamase in Complex with JMV-4690 (Cpd 31)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-04-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.8726
Spacegroup name	I 2 2 2
Unit cell lengths	68.140, 79.000, 79.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.070 - 1.950
R-factor	0.1775
Rwork	0.174
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
RMSD bond length	0.008
RMSD bond angle	1.723
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP (10.2.31)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	56.104	34.070	2.060
High resolution limit [Å]	1.950	6.170	1.950
Rmerge		0.044	0.366
Rmeas	0.102	0.051	0.422
Rpim	0.048	0.025	0.205
Total number of observations	52194	1640	7595
Number of reflections	14141	454	2105
<I/σ(I)>	10	21.2	3.4
Completeness [%]	89.0	82.4	91.5
Redundancy	3.7	3.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M cacodylate, 0.2 M Na-acetate, 5 mM DTT, 26% PEG8000