9L7F

Metallo Beta-Lactamase VIM-2 in complex with Dual MBL/SBL inhibitor B34

This is a non-PDB format compatible entry.

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	2022-06-03
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	101.588, 79.095, 66.925
Unit cell angles	90.00, 129.97, 90.00

Refinement procedure

Resolution	19.774 - 1.498
R-factor	0.1948
Rwork	0.194
R-free	0.21560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dml
RMSD bond length	0.009
RMSD bond angle	1.256
Data reduction software	HKL-3000
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.774	19.780	1.550
High resolution limit [Å]	1.498	3.220	1.500
Rmerge	0.086	0.031	1.360
Rmeas		0.033	1.505
Rpim		0.013	0.627
Number of reflections	64467	6611	5888
<I/σ(I)>	11.8
Completeness [%]	99.0
Redundancy	6.5
CC(1/2)	0.999	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	32%-35% PEG 8000, 0.1M lithium sulphate, 0.05M sodium acetate (PH4.5)