6ZYN

Structure of VIM-2 with 2-Mercaptomethyl-thiazolidine L-anti-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)	0.91588
Spacegroup name	I 1 2 1
Unit cell lengths	67.480, 79.170, 78.070
Unit cell angles	90.00, 90.50, 90.00

Refinement procedure

Resolution	55.588 - 1.400
R-factor	0.154298105135
Rwork	0.150
R-free	0.17623
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bz3
RMSD bond length	0.013
RMSD bond angle	1.248
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.590	1.420
High resolution limit [Å]	1.400	1.400
Rpim	0.077	0.357
Number of reflections	80433	4109
<I/σ(I)>	4.8	2
Completeness [%]	99.7
Redundancy	5.1
CC(1/2)	0.986	0.567

Crystallization Conditions

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