8PGP

Crystal structure of the metallo-beta-lactamase VIM1 with 3193

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-02-02
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91190
Spacegroup name	P 1 21 1
Unit cell lengths	39.260, 67.470, 40.090
Unit cell angles	90.00, 93.66, 90.00

Refinement procedure

Resolution	28.930 - 0.970
R-factor	0.1273
Rwork	0.127
R-free	0.13410
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.218
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]	33.880	1.000
High resolution limit [Å]	0.970	0.970
Rmerge	0.050	0.524
Rmeas	0.054	0.591
Rpim	0.021	0.267
Number of reflections	112727	7122
<I/σ(I)>	17.2	2.3
Completeness [%]	91.8	78.7
Redundancy	6.5	4.6
CC(1/2)	0.999	0.823

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