8PGN

Crystal structure of the metallo-beta-lactamase VIM1 with 3169

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	39.430, 67.950, 40.250
Unit cell angles	90.00, 93.40, 90.00

Refinement procedure

Resolution	40.180 - 1.120
R-factor	0.1216
Rwork	0.121
R-free	0.13970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.638
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]	40.180	1.150
High resolution limit [Å]	1.120	1.120
Rmerge	0.033	0.175
Rmeas	0.036	0.204
Rpim	0.014	0.102
Number of reflections	79201	4709
<I/σ(I)>	24.5	5.9
Completeness [%]	97.6	79.6
Redundancy	5.8	3.7
CC(1/2)	0.999	0.965

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