6V1P

Structure of VIM-2 bound to QPX7728 at 1.20 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2017-11-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0
Spacegroup name	P 21 2 21
Unit cell lengths	66.670, 79.120, 77.110
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.200 - 1.200
R-factor	0.1439
Rwork	0.143
R-free	0.16820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ko3
Data reduction software	iMOSFLM (7.2.2)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.540	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.150	2.019
Total number of observations		24912
Number of reflections	122856	4666
<I/σ(I)>	9	1.7
Completeness [%]	96.5	75.3
Redundancy	7.2	5.3
CC(1/2)	0.997	0.457

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	0.17 M Ammonium acetate, 0.085 M Sodium acetate pH 4.6, 25.5% (w/v) PEG4000, 15% (v/v) Glycerol, 1 mM TCEP