7AYJ

Metallo beta-lactamse Vim-1 with a sulfamoyl inhibitor.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9686
Spacegroup name	P 1 21 1
Unit cell lengths	39.533, 67.430, 40.267
Unit cell angles	90.00, 93.51, 90.00

Refinement procedure

Resolution	40.190 - 1.210
R-factor	0.1708
Rwork	0.170
R-free	0.19510
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5n5g
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.190	40.210	1.230
High resolution limit [Å]	1.210	3.280	1.210
Rmerge	0.049		0.628
Rmeas	0.053	0.035	0.699
Rpim	0.021	0.014	0.298
Number of reflections	64128	3295	3074
<I/σ(I)>	16.3	46.8	2.2
Completeness [%]	99.8	100	95.9
Redundancy	6.3	6.4	5.6
CC(1/2)	0.999		0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris pH 8.5, 2.4 M ammonium phosphate