9CV2

Crystal structure of the metallo-beta-lactamase VIM-20 with D-captopril

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CCD
Collection date	2023-03-18
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.000010
Spacegroup name	I 2 2 2
Unit cell lengths	67.642, 77.318, 78.854
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.430 - 1.570
R-factor	0.1674
Rwork	0.167
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.906
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.430	1.630
High resolution limit [Å]	1.570	1.570
Rmeas	0.058	0.100
Rpim	0.025	0.038
Number of reflections	78569	3805
<I/σ(I)>	13.13	18.7
Completeness [%]	97.6	94.3
Redundancy	6.7	1.4
CC(1/2)	0.999	0.995

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.2 M Magnesium Chloride, 0.1 M Tris:HCl, 25% (w/v) PEG 3350