5N4S

VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-D-tryptophan (Compound 3)

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	2016-07-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	103.845, 80.308, 68.732
Unit cell angles	90.00, 130.34, 90.00

Refinement procedure

Resolution	52.213 - 1.200
R-factor	0.1848
Rwork	0.184
R-free	0.20020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1c1d
RMSD bond length	0.022
RMSD bond angle	1.020
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.210	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.094	1.387
Number of reflections	132440
<I/σ(I)>	9.026	1.3
Completeness [%]	98.9	97.5
Redundancy	6.6	6.5
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	295	0.1 M Magnesium Formate, 21%~27% (v/v) Polyethylene glycol 3350