8PGS

Crystal structure of the metallo-beta-lactamase VIM1 with 3380

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97965
Spacegroup name	P 1 21 1
Unit cell lengths	39.470, 67.950, 40.260
Unit cell angles	90.00, 93.78, 90.00

Refinement procedure

Resolution	29.100 - 1.240
R-factor	0.1232
Rwork	0.122
R-free	0.14180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.344
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]	39.380	1.270
High resolution limit [Å]	1.240	1.240
Rmerge	0.031	0.287
Rmeas	0.033	0.325
Rpim	0.013	0.148
Number of reflections	59078	3669
<I/σ(I)>	24.6	4.1
Completeness [%]	98.4	82.6
Redundancy	6.5	4.5
CC(1/2)	1.000	0.922

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