6ZYO

Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine D-syn-1b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-05
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	C 1 2 1
Unit cell lengths	103.530, 79.740, 68.040
Unit cell angles	90.00, 130.50, 90.00

Refinement procedure

Resolution	51.757 - 1.450
R-factor	0.1262
Rwork	0.124
R-free	0.16330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz3
RMSD bond length	0.009
RMSD bond angle	0.986
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.760	1.480
High resolution limit [Å]	1.450	1.450
Rpim	0.027	0.497
Number of reflections	73396	3591
<I/σ(I)>	16.8	1.6
Completeness [%]	98.7
Redundancy	6.8
CC(1/2)	0.999	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		292	0.2 M MAGNESIUM FORMATE, 20 % W/V PEG3350