5LM6

VIM-2 metallo-beta-lactamase in complex with 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid (compound 35)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	102.983, 80.251, 68.319
Unit cell angles	90.00, 130.00, 90.00

Refinement procedure

Resolution	52.010 - 1.170
R-factor	0.1912
Rwork	0.190
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.009
RMSD bond angle	1.000
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]	52.010	52.010	1.200
High resolution limit [Å]	1.170	5.230	1.170
Rmerge	0.081	0.057	1.230
Rmeas	0.088	0.062	1.337
Rpim	0.034	0.023	0.517
Total number of observations	940952	12302	68542
Number of reflections	142903
<I/σ(I)>	8.8	31	1.5
Completeness [%]	100.0	99.8	99.9
Redundancy	6.6	7.4	6.5
CC(1/2)	0.998	0.996	0.603

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	295	0.1 M Magnesium Formate, 21-26% (v/v) Polyethylene glycol 3350, 1 mM Tris(2-carboxyethyl)phosphine, 16 mg/mL protein; socked the crystals with 10mM 2-(3-fluoro-4-hydroxyphenyl)-3-oxoisoindoline-4-carboxylic acid