5LCF

VIM-2 metallo-beta-lactamase in complex with 3-oxo-2-phenylisoindoline-4-carboxylic acid (compound 30)

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	40.460, 65.637, 70.721
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.055 - 1.860
R-factor	0.1303
Rwork	0.127
R-free	0.16420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.010
RMSD bond angle	0.771
Data reduction software	CrystalClear
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	1.930
High resolution limit [Å]	1.860	4.010	1.860
Rmerge	0.058	0.034	0.163
Rmeas	0.062
Rpim	0.024
Total number of observations	110191
Number of reflections	16377
<I/σ(I)>	18.2
Completeness [%]	99.6	98.8	97.9
Redundancy	6.7	6.5	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Magnesium Formate, 21% (v/v) Polyethylene glycol 3350, 5 mM 3-oxo-2-phenylisoindoline-4-carboxylic acid, 16 mg/mL protein