8PG6

Crystal structure of the metallo-beta-lactamase VIM1 with 2754

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.968840
Spacegroup name	P 1 21 1
Unit cell lengths	39.493, 68.210, 40.304
Unit cell angles	90.00, 93.42, 90.00

Refinement procedure

Resolution	34.650 - 1.200
R-factor	0.1201
Rwork	0.119
R-free	0.13940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.745
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.230	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.041	0.297
Rmeas	0.044	0.329
Rpim	0.017	0.138
Number of reflections	66342	3232
<I/σ(I)>	26.6	6.1
Completeness [%]	99.8	98.8
Redundancy	6.5	5.5
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	2.2M ammonium phosphate 0.1M TrisHCl, pH 8.5