6JN6

Metallo-Beta-Lactamase VIM-2 in complex with Dual MBL/SBL Inhibitor MS19

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2018-06-01
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	102.510, 79.236, 67.806
Unit cell angles	90.00, 130.61, 90.00

Refinement procedure

Resolution	38.910 - 1.602
R-factor	0.1571
Rwork	0.156
R-free	0.18720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n4s
RMSD bond length	0.008
RMSD bond angle	1.000
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.630
High resolution limit [Å]	1.600	4.340	1.600
Rmerge	0.095	0.076	0.364
Rmeas	0.105	0.084	0.419
Rpim	0.044	0.034	0.203
Total number of observations	288867
Number of reflections	53601	2756	2600
<I/σ(I)>	8.2
Completeness [%]	99.4	99.9	97.1
Redundancy	5.4	6.1	3.8
CC(1/2)		0.982	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2M Magnesium Formate, 23-30% (v/v) Polyethylene glycol 3350