8PGA

Crystal structure of the metallo-beta-lactamase VIM1 with 2818

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	2019-06-23
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	P 1 21 1
Unit cell lengths	39.420, 67.930, 40.300
Unit cell angles	90.00, 94.02, 90.00

Refinement procedure

Resolution	34.600 - 1.190
R-factor	0.1275
Rwork	0.127
R-free	0.14640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.288
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]	39.320	1.220
High resolution limit [Å]	1.190	1.190
Rmerge	0.090	0.788
Rmeas	0.098	0.855
Rpim	0.037	0.329
Number of reflections	65722	4711
<I/σ(I)>	10.5	2
Completeness [%]	97.0
Redundancy	6.8
CC(1/2)	0.999	0.801

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