9CV4

Crystal structure of the metallo-beta-lactamase VIM-31 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	67.580, 77.140, 79.010
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.510 - 1.360
R-factor	0.1793
Rwork	0.178
R-free	0.19770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.964
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]	39.510	1.400
High resolution limit [Å]	1.360	1.360
Rmerge	0.052	0.490
Rmeas	0.058	0.683
Rpim	0.025	0.475
Number of reflections	78569	2324
<I/σ(I)>	13.13
Completeness [%]	94.3	50.93
Redundancy	4.6	1.3
CC(1/2)	0.999	0.620

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M Magnesium Chloride, 0.1 M HEPES, 25% (w/v) PEG 3350