6TM9

VIM-2_1cc-. Triazole inhibitors with promising inhibitor effects against antibiotic resistance metallo-beta-lactamases

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97625
Spacegroup name	P 21 21 2
Unit cell lengths	98.347, 44.343, 60.837
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.240 - 1.070
R-factor	0.1385
Rwork	0.138
R-free	0.15750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5acx
RMSD bond length	0.017
RMSD bond angle	1.467
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.260	1.097
High resolution limit [Å]	1.070	1.070
Rmerge	0.064	1.000
Number of reflections	115206	0
<I/σ(I)>	11.4	1.5
Completeness [%]	97.8
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	22-27% polyethylene glycol (PEG) 3350 and 0.2 M magnesium formate