8PGK

Crystal structure of the metallo-beta-lactamase VIM1 with 3016

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-24
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	39.490, 67.890, 40.300
Unit cell angles	90.00, 93.85, 90.00

Refinement procedure

Resolution	29.140 - 1.240
R-factor	0.1346
Rwork	0.134
R-free	0.15080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.374
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]	34.080	1.270
High resolution limit [Å]	1.240	1.240
Rmerge	0.046	0.662
Rmeas	0.050	0.736
Rpim	0.019	0.311
Number of reflections	57167	3151
<I/σ(I)>	18.5	2.2
Completeness [%]	95.3	71.2
Redundancy	6.8	5.2
CC(1/2)	0.999	0.749

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