9CV5

Crystal structure of the metallo-beta-lactamase VIM-31 with L-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	67.580, 77.222, 79.036
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.520 - 1.400
R-factor	0.16
Rwork	0.159
R-free	0.18360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.911
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.520	1.420
High resolution limit [Å]	1.400	1.400
Rmerge	0.022	0.203
Rmeas	0.026	0.286
Rpim	0.014	0.202
Number of reflections	75546	1682
<I/σ(I)>	24.24
Completeness [%]	96.0	58.08
Redundancy	3.1	1.1
CC(1/2)	1.000	0.911

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