8PG2

Crystal structure of the metallo-beta-lactamase VIM1 with 2728

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)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	39.548, 67.957, 40.341
Unit cell angles	90.00, 93.52, 90.00

Refinement procedure

Resolution	29.090 - 1.250
R-factor	0.1131
Rwork	0.112
R-free	0.13110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.681
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]	29.090	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.033	0.103
Rmeas	0.036	0.119
Rpim	0.014	0.058
Number of reflections	57553	2244
<I/σ(I)>	34.9	10
Completeness [%]	97.3	76.5
Redundancy	6.4	3.8
CC(1/2)	0.999	0.987

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