9CV1

Crystal structure of the metallo-beta-lactamase VIM-15 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	2021-09-26
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.072156
Spacegroup name	I 2 2 2
Unit cell lengths	67.750, 77.510, 79.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.630 - 1.290
R-factor	0.1747
Rwork	0.174
R-free	0.19690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	0.925
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]	39.630	1.340
High resolution limit [Å]	1.290	1.290
Rmerge	0.130
Rpim	0.040	0.571
Number of reflections	52008	5070
<I/σ(I)>	11	1.6
Completeness [%]	98.1	97.07
Redundancy	11.6
CC(1/2)	0.996	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	0.2 M Magnesium Chloride, 0.1 M Bis-Tris:HCl, 25% (w/v) PEG 3350