8PGY

Crystal structure of the metallo-beta-lactamase VIM1 with 3462

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96860
Spacegroup name	P 1 21 1
Unit cell lengths	39.560, 67.980, 40.330
Unit cell angles	90.00, 93.36, 90.00

Refinement procedure

Resolution	34.640 - 1.340
R-factor	0.1224
Rwork	0.121
R-free	0.14950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.381
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]	34.640	1.370
High resolution limit [Å]	1.340	1.340
Rmerge	0.070	0.607
Rmeas	0.076	0.661
Rpim	0.029	0.256
Number of reflections	47827	3531
<I/σ(I)>	14.3	3.6
Completeness [%]	100.0	100
Redundancy	6.6	6.6
CC(1/2)	0.998	0.851

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