9F0R

VIM-2 in complex with GKV65 (5g) - 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	101.242, 79.146, 67.686
Unit cell angles	90.00, 130.38, 90.00

Refinement procedure

Resolution	31.390 - 1.300
R-factor	0.138
Rwork	0.137
R-free	0.16910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.399
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.240	1.150
High resolution limit [Å]	1.050	1.050
Rmerge	0.063	0.902
Rmeas	0.068	0.992
Rpim	0.036	0.651
Number of reflections	115821	5792
<I/σ(I)>	13.6	1.4
Completeness [%]	78.5	42.2
Redundancy	6.6	4.3
CC(1/2)	0.990	0.620

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)