5LCH

VIM-2 metallo-beta-lactamase in complex with (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 42)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2016-05-25
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.542
Spacegroup name	P 1 21 1
Unit cell lengths	39.870, 67.840, 40.350
Unit cell angles	90.00, 91.75, 90.00

Refinement procedure

Resolution	20.165 - 1.940
R-factor	0.1289
Rwork	0.125
R-free	0.16120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.013
RMSD bond angle	0.816
Data reduction software	CrystalClear
Data scaling software	SCALA (0.5.17)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.170	20.170	1.990
High resolution limit [Å]	1.940	8.890	1.940
Rmerge	0.053	0.031	0.117
Rmeas	0.064
Rpim	0.035
Total number of observations	49856
Number of reflections	15884
<I/σ(I)>	14.6
Completeness [%]	99.4	93.2	99.1
Redundancy	3.1	3.4	2.3
CC(1/2)	0.997

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 (S)-1-allyl-2-(3-methoxyphenyl)-3-oxoisoindoline-4-carboxylic acid, 16 mg/mL protein