7CJL

Metallo-Beta-Lactamase VIM-2 in complex with (S)-N-(3-(2H-tetrazol-5-yl)phenyl)-3-mercapto-2-methylpropanamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2018-07-03
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	45.356, 90.132, 125.849
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.066 - 1.789
R-factor	0.2073
Rwork	0.205
R-free	0.24640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jn6
RMSD bond length	0.019
RMSD bond angle	1.130
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.840
High resolution limit [Å]	1.780	3.830	1.780
Rmerge	0.158	0.095	1.779
Rmeas	0.165	0.100	1.960
Rpim	0.048	0.029	0.792
Total number of observations	533790
Number of reflections	50198	5341	4899
<I/σ(I)>	6.1
Completeness [%]	99.9	99.9	99.2
Redundancy	10.6	11.8	5.5
CC(1/2)		0.992	0.332

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	28%-32% PEG3350, 0.1M Mg(COOH)2