6TMB

VIM-2_1di-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 ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.983998
Spacegroup name	C 1 2 1
Unit cell lengths	100.590, 79.026, 67.235
Unit cell angles	90.00, 130.09, 90.00

Refinement procedure

Resolution	31.600 - 1.500
R-factor	0.1407
Rwork	0.139
R-free	0.16760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5lsc
RMSD bond length	0.012
RMSD bond angle	1.088
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]	33.600	1.520
High resolution limit [Å]	1.500	1.500
Rmerge	0.048	0.279
Number of reflections	61683	0
<I/σ(I)>	11.5	2.7
Completeness [%]	95.8	98
Redundancy	11.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIQUID DIFFUSION		295	22-27% PEG 3350 and 0.2 M magnesium formate