6DD1

Crystal structure of VIM-2 complexed with compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-BM
Synchrotron site	APS
Beamline	22-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-06
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	102.480, 79.200, 77.880
Unit cell angles	90.00, 138.63, 90.00

Refinement procedure

Resolution	31.386 - 1.700
R-factor	0.1548
Rwork	0.152
R-free	0.21640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
Data reduction software	iMOSFLM (7.2.1)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.870	33.870	1.790
High resolution limit [Å]	1.700	5.380	1.700
Rmerge	0.186	0.054	0.947
Rmeas	0.218	0.061	0.063
Rpim	0.114	0.032	0.032
Total number of observations	167930
Number of reflections	45248	1470	6589
<I/σ(I)>	7.7
Completeness [%]	100.0	99.7	100
Redundancy	3.7	3.7	3.7
CC(1/2)	0.981	0.996	0.342

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.2 M Calcium acetate, 20% (w/v) PEG 3350, 1 mM TCEP