6O5T

Crystal Structure of VIM-2 with Compound 16

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	2019-02-06
Detector	RAYONIX MX300-HS
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	102.389, 79.185, 67.501
Unit cell angles	90.00, 130.60, 90.00

Refinement procedure

Resolution	39.593 - 2.100
R-factor	0.1838
Rwork	0.179
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz3
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.14_3228)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge	0.087	0.047	0.329
Rmeas	0.101	0.055	0.394
Rpim	0.052	0.028	0.213
Total number of observations	88997
Number of reflections	23884	1243	1112
<I/σ(I)>	5.2
Completeness [%]	99.6	99.9	95
Redundancy	3.7	3.8	3.1
CC(1/2)		0.997	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.2 M Calcium Acetate, 20%(w/v) PEG-3350