8PG3

Crystal structure of the metallo-beta-lactamase VIM1 with 2729

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	39.520, 67.960, 40.340
Unit cell angles	90.00, 93.78, 90.00

Refinement procedure

Resolution	34.630 - 1.260
R-factor	0.1415
Rwork	0.141
R-free	0.15360
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.257
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]	34.630	1.290
High resolution limit [Å]	1.260	1.260
Rmerge	0.043	0.540
Rmeas	0.047	0.610
Rpim	0.018	0.277
Number of reflections	56182	3321
<I/σ(I)>	19.7	2.6
Completeness [%]	97.9	79.2
Redundancy	6.5	4.6
CC(1/2)	1.000	0.850

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