6DD0

Crystal structure of VIM-2 complexed with compound 8

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	102.630, 79.130, 67.790
Unit cell angles	90.00, 130.50, 90.00

Refinement procedure

Resolution	31.386 - 1.500
R-factor	0.1852
Rwork	0.183
R-free	0.22530
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]	33.890	33.890	1.580
High resolution limit [Å]	1.500	4.740	1.500
Rmerge	0.281	0.116	1.320
Rmeas	0.332	0.134	0.137
Rpim	0.174	0.069	0.071
Total number of observations	241046
Number of reflections	65885	2142	9613
<I/σ(I)>	5.9
Completeness [%]	100.0	99.8	100
Redundancy	3.7	3.6	3.6
CC(1/2)	0.948	0.961	0.155

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