8PGT

Crystal structure of the metallo-beta-lactamase VIM1 with 3393

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97965
Spacegroup name	P 1 21 1
Unit cell lengths	39.490, 68.010, 40.300
Unit cell angles	90.00, 93.75, 90.00

Refinement procedure

Resolution	40.210 - 1.210
R-factor	0.1195
Rwork	0.119
R-free	0.13740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.448
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]	40.210	1.240
High resolution limit [Å]	1.210	1.210
Rmerge	0.047	0.252
Rmeas	0.051	0.292
Rpim	0.020	0.144
Number of reflections	62965	3525
<I/σ(I)>	18.3	3.8
Completeness [%]	97.4	74.7
Redundancy	6.4	3.7
CC(1/2)	0.999	0.933

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