8PGO

Crystal structure of the metallo-beta-lactamase VIM1 with 3183

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	2020-01-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96864
Spacegroup name	P 1 21 1
Unit cell lengths	39.410, 67.670, 40.080
Unit cell angles	90.00, 93.39, 90.00

Refinement procedure

Resolution	34.440 - 1.140
R-factor	0.1258
Rwork	0.125
R-free	0.13450
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.282
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]	39.340	1.170
High resolution limit [Å]	1.140	1.140
Rmerge	0.062	0.214
Rmeas	0.068	0.240
Rpim	0.026	0.107
Number of reflections	72428	4004
<I/σ(I)>	16.4	5.5
Completeness [%]	94.9	71.9
Redundancy	6.1	4.6
CC(1/2)	0.998	0.966

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