5N55

mono-Zinc VIM-5 metallo-beta-lactamase in complex with (1-chloro-4-hydroxyisoquinoline-3-carbonyl)-L-tryptophan (Compound 2)

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	2016-05-02
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	F 2 2 2
Unit cell lengths	66.219, 155.191, 267.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.683 - 1.990
R-factor	0.1944
Rwork	0.191
R-free	0.25260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a87
RMSD bond length	0.014
RMSD bond angle	1.094
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.680	2.020
High resolution limit [Å]	1.990	1.990
Rmerge	0.098	1.197
Rmeas	0.102	1.244
Rpim	0.028	0.335
Number of reflections	47393	4703
<I/σ(I)>	15.3	2.1
Completeness [%]	99.9	99.7
Redundancy	13.1	13.6
CC(1/2)	0.999	0.565

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.2 M Lithium Chloride, 0.1 M 2-(N-morpholino)ethanesulfonic acid (MES), 20% (w/v) Polyethylene glycol 6000, pH=6.0