5N5I

Crystal Structure of VIM-1 metallo-beta-lactamase in complex with hydrolysed meropenem

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	P 1 21 1
Unit cell lengths	38.943, 68.084, 39.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.841 - 2.200
R-factor	0.1561
Rwork	0.153
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5g
RMSD bond length	0.006
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.841	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.182	0.532
Number of reflections	10547
<I/σ(I)>	8.5	4.2
Completeness [%]	99.2	98.6
Redundancy	5.8	5.7
CC(1/2)	0.988	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	0.03 M MgCl2, 0.03 M CaCl2, 0.1 M MOPS pH 7.5, 0.1 M HEPES sodium salt pH 7.50, 12.5% w/v PEG 3350, 12.5% w/v PEG 1000, 12.5% w/v MPD