5N4T

VIM-2 metallo-beta-lactamase in complex with ((S)-3-mercapto-2-methylpropanoyl)-L-tryptophan (Compound 4)

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)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	105.903, 80.148, 79.085
Unit cell angles	90.00, 139.49, 90.00

Refinement procedure

Resolution	56.288 - 1.160
R-factor	0.1755
Rwork	0.174
R-free	0.19550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c1d
RMSD bond length	0.013
RMSD bond angle	1.178
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]	56.290	1.180
High resolution limit [Å]	1.160	1.160
Rmerge	0.073	0.073
Rpim	0.030
Number of reflections	147820
<I/σ(I)>	10.3	10.25
Completeness [%]	100.0	99.96
Redundancy	10.6	6.51
CC(1/2)	0.998	0.998

Crystallization Conditions

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