8PA7

Crystal structure of the metallo-beta-lactamase VIM1 with 2546

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	2019-01-27
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	39.560, 68.110, 40.300
Unit cell angles	90.00, 93.62, 90.00

Refinement procedure

Resolution	39.480 - 1.100
R-factor	0.119
Rwork	0.118
R-free	0.13160
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.025
RMSD bond angle	1.730
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]	39.480	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.045	0.207
Rmeas	0.049	0.233
Rpim	0.019	0.103
Number of reflections	82509	4859
<I/σ(I)>	20.6	6
Completeness [%]	95.6	77.2
Redundancy	6.4	4.7
CC(1/2)	0.999	0.962

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