8PGV

Crystal structure of the metallo-beta-lactamase VIM1 with 3396

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	2020-07-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97965
Spacegroup name	P 1 21 1
Unit cell lengths	39.530, 68.050, 40.300
Unit cell angles	90.00, 93.81, 90.00

Refinement procedure

Resolution	29.140 - 1.230
R-factor	0.1191
Rwork	0.118
R-free	0.14030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.725
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]	34.120	1.260
High resolution limit [Å]	1.230	1.230
Rmerge	0.042	0.330
Rmeas	0.045	0.375
Rpim	0.017	0.173
Number of reflections	59971	3507
<I/σ(I)>	3.4	3.4
Completeness [%]	97.3	78.1
Redundancy	6.6	4.4
CC(1/2)	1.000	0.894

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