8PGQ

Crystal structure of the metallo-beta-lactamase VIM1 with 3225

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	2020-02-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	39.520, 67.810, 40.230
Unit cell angles	90.00, 93.58, 90.00

Refinement procedure

Resolution	29.060 - 1.240
R-factor	0.1167
Rwork	0.116
R-free	0.13700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.021
RMSD bond angle	1.900
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]	34.550	1.270
High resolution limit [Å]	1.240	1.240
Rmerge	0.026	0.144
Rmeas	0.028	0.162
Rpim	0.011	0.073
Number of reflections	58773	3484
<I/σ(I)>	31.5	7.5
Completeness [%]	98.1	78.9
Redundancy	6.4	4.5
CC(1/2)	1.000	0.979

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