8PGJ

Crystal structure of the metallo-beta-lactamase VIM1 with 2985

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)	0.979499
Spacegroup name	P 1 21 1
Unit cell lengths	39.404, 68.127, 40.283
Unit cell angles	90.00, 93.77, 90.00

Refinement procedure

Resolution	34.050 - 1.200
R-factor	0.1211
Rwork	0.120
R-free	0.13740
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.020
RMSD bond angle	1.785
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]	34.620	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.047	0.302
Rmeas	0.051	0.355
Rpim	0.020	0.180
Number of reflections	62757	1858
<I/σ(I)>	20.6	3.8
Completeness [%]	94.3	56.5
Redundancy	6.2	3.5
CC(1/2)	0.998	0.895

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