8PH2

Crystal structure of the metallo-beta-lactamase VIM1 with 3746

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	2021-06-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.81532
Spacegroup name	P 1 21 1
Unit cell lengths	39.520, 67.920, 40.300
Unit cell angles	90.00, 93.62, 90.00

Refinement procedure

Resolution	34.610 - 1.130
R-factor	0.1362
Rwork	0.135
R-free	0.15180
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.433
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]	39.440	1.160
High resolution limit [Å]	1.130	1.130
Rmerge	0.044	0.620
Rmeas	0.048	0.675
Rpim	0.026	0.264
Number of reflections	79294	5882
<I/σ(I)>	15.4	2.7
Completeness [%]	99.9	100
Redundancy	6.1	6.3
CC(1/2)	1.000	0.836

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