5LCA

VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid (compound 17)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-13
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	P 21 21 21
Unit cell lengths	40.487, 65.313, 70.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.990 - 1.930
R-factor	0.1342
Rwork	0.130
R-free	0.16970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.009
RMSD bond angle	0.647
Data reduction software	HKL-3000
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	2.000
High resolution limit [Å]	1.930	4.160	1.930
Rmerge	0.043	0.030	0.093
Rmeas	0.047
Rpim	0.018
Total number of observations	100610
Number of reflections	14437
<I/σ(I)>	31.7		2.4
Completeness [%]	98.2	98.2	97.4
Redundancy	7	6.5	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	295	0.25 M Magnesium formate, 22.0% (v/v) Polyethylene glycol 3350, 5 mM 3-oxo-2-(3-(trifluoromethyl)phenyl)isoindoline-4-carboxylic acid, 16 mg/mL protein