8PGX

Crystal structure of the metallo-beta-lactamase VIM1 with 3461

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	2020-07-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96860
Spacegroup name	P 1 21 1
Unit cell lengths	39.380, 67.990, 40.350
Unit cell angles	90.00, 93.67, 90.00

Refinement procedure

Resolution	40.270 - 1.200
R-factor	0.1254
Rwork	0.125
R-free	0.13910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.711
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]	40.270	1.230
High resolution limit [Å]	1.200	1.200
Rmerge	0.102	0.458
Rmeas	0.112	0.533
Rpim		0.266
Number of reflections	65566	4547
<I/σ(I)>	12.4	3.2
Completeness [%]	99.0	92.8
Redundancy	6.1	3.7
CC(1/2)	0.997	0.797

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