5LE1

VIM-2 metallo-beta-lactamase in complex with 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid (compound 16)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-06-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	P 21 2 21
Unit cell lengths	45.171, 60.720, 97.911
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.016 - 1.400
R-factor	0.1331
Rwork	0.132
R-free	0.15380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.014
RMSD bond angle	0.948
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.094	0.051	0.760
Rmeas	0.098	0.054	0.812
Rpim	0.028	0.016	0.280
Total number of observations	614346
Number of reflections	53782
<I/σ(I)>	6.3
Completeness [%]	100.0	100	100
Redundancy	11.4	12	8.1
CC(1/2)		0.997	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Magnesium Formate, 24.5% (v/v) Polyethylene glycol 3350, 1 mM Tris(2-carboxyethyl)phosphine, 5 mM 2-(2-chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid, 16 mg/mL protein