8PAD

Crystal structure of the metallo-beta-lactamase VIM1 with 2555

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	2019-02-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97872
Spacegroup name	P 1 21 1
Unit cell lengths	39.480, 67.900, 40.280
Unit cell angles	90.00, 93.50, 90.00

Refinement procedure

Resolution	34.600 - 1.100
R-factor	0.1123
Rwork	0.112
R-free	0.12640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.022
RMSD bond angle	1.711
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]	34.600	1.130
High resolution limit [Å]	1.100	1.100
Rmerge	0.040	0.086
Rmeas	0.043	0.098
Rpim	0.017	0.046
Number of reflections	83725	5283
<I/σ(I)>	27.7	10.7
Completeness [%]	97.6	83.8
Redundancy	6.2	4.2
CC(1/2)	0.999	0.992

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