8PG4

Crystal structure of the metallo-beta-lactamase VIM1 with 2730

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)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	39.590, 68.100, 40.360
Unit cell angles	90.00, 93.32, 90.00

Refinement procedure

Resolution	39.520 - 1.380
R-factor	0.1442
Rwork	0.143
R-free	0.16260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	1.443
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]	39.520	1.420
High resolution limit [Å]	1.380	1.380
Rmerge	0.052	0.458
Rmeas	0.057	0.494
Rpim	0.022	0.183
Number of reflections	43095	3135
<I/σ(I)>	20	4.1
Completeness [%]	98.2	97
Redundancy	6.7	7.1
CC(1/2)	0.999	0.926

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