5MM9

VIM-2_2b. 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	2016-05-11
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	101.109, 79.070, 67.471
Unit cell angles	90.00, 130.26, 90.00

Refinement procedure

Resolution	25.000 - 1.550
R-factor	0.1584
Rwork	0.157
R-free	0.20140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lsc
RMSD bond length	0.010
RMSD bond angle	1.276
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.610
High resolution limit [Å]	1.550	1.550
Rmerge	0.064	0.417
Number of reflections	54949
<I/σ(I)>	8.16	1.91
Completeness [%]	93.6	92.51
Redundancy	2	1.9
CC(1/2)	0.995	0.679

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	22-27 percent polyethylene glycol PEG 3350 0.2 M magnesium formate