8PAN

Crystal structure of the metallo-beta-lactamase VIM1 with 2653

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-04-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.976254
Spacegroup name	P 1 21 1
Unit cell lengths	39.381, 67.896, 40.242
Unit cell angles	90.00, 93.48, 90.00

Refinement procedure

Resolution	34.570 - 1.250
R-factor	0.1286
Rwork	0.128
R-free	0.14810
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.277
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]	34.570	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.042	0.564
Rmeas	0.045	0.640
Rpim	0.017	0.292
Number of reflections	56742	1182
<I/σ(I)>	20	2.4
Completeness [%]	96.5	64.5
Redundancy	6.5	4.4
CC(1/2)	1.000	0.745

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