9F0P

VIM-2 in complex with GKV61 (5c) - 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	102.145, 79.019, 67.896
Unit cell angles	90.00, 130.73, 90.00

Refinement procedure

Resolution	39.510 - 1.340
R-factor	0.1734
Rwork	0.173
R-free	0.18850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.982
Data reduction software	autoPROC (1.1.7)
Data scaling software	autoPROC (1.1.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.290	1.360
High resolution limit [Å]	1.340	1.340
Rmerge	0.070	0.610
Rmeas	0.070	0.670
Rpim	0.027	0.280
Number of reflections	90818	4037
<I/σ(I)>	13.3	2.2
Completeness [%]	98.3	87
Redundancy	6.9	5.5
CC(1/2)	0.999	0.865

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)