5NI0

VIM-2_10c. Metallo-beta-Lactamase Inhibitors by Bioisosteric Replacement: Preparation, Activity and Binding

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-25
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	45.716, 91.070, 122.912
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.770 - 1.673
R-factor	0.1797
Rwork	0.178
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mm9
RMSD bond length	0.011
RMSD bond angle	1.323
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall
Low resolution limit [Å]	25.000
High resolution limit [Å]	1.670
Rmerge	0.102
Number of reflections	56573
<I/σ(I)>	10.8
Completeness [%]	94.1
Redundancy	6.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		295	22-27% PEG 3350, 0.2 M Magnesium formate