8PG5

Crystal structure of the metallo-beta-lactamase VIM1 with 2731

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-19
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 1 21 1
Unit cell lengths	39.515, 67.992, 40.245
Unit cell angles	90.00, 93.25, 90.00

Refinement procedure

Resolution	28.980 - 1.250
R-factor	0.1184
Rwork	0.117
R-free	0.14040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.597
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]	28.980	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.026	0.113
Rmeas	0.028	0.130
Rpim	0.011	0.061
Number of reflections	56095	1932
<I/σ(I)>	48.1	11.6
Completeness [%]	95.3	66.6
Redundancy	6.5	4.3
CC(1/2)	1.000	0.979

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