9F0S

VIM-2 in complex with GKV63 (5j) - dynamically chiral phosphonic acid-type metallo-beta-lactamase inhibitors

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-08-19
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.8
Spacegroup name	C 1 2 1
Unit cell lengths	101.506, 79.244, 67.716
Unit cell angles	90.00, 130.38, 90.00

Refinement procedure

Resolution	55.340 - 1.400
R-factor	0.1724
Rwork	0.172
R-free	0.18600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.966
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.400	1.220
High resolution limit [Å]	1.110	1.110
Rmerge	0.050	0.688
Rmeas	0.054	0.774
Rpim	0.020	0.471
Number of reflections	100869	5044
<I/σ(I)>	16.2	1.6
Completeness [%]	79.2
Redundancy	6.7
CC(1/2)	0.999	0.742

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	293	protein solution: 10.3 mg/ml in 50 mM Tris/HCl, pH 7.2, 100 uM ZnCl2 crystallization agent: 20 mM inhibitor, 25% polyethylene glycol (PEG) 3350, 0.2 M magnesium formate cryo protectant solution: (20 mM inhibitor, 25% PEG3350, 15% Ethylene glycol, 0.2 mM MgCl2, 50 mM HEPES pH 7.2)