9MAS

Metal Beta Lactamase VIM-2 in Complex with Dual MBL/SBL Inhibitor 3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	195
Detector technology	PIXEL
Collection date	2024-12-24
Detector	DECTRIS EIGER R 1M
Wavelength(s)	1
Spacegroup name	P 21 21 21
Unit cell lengths	65.642, 80.073, 80.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.879 - 1.757
R-factor	0.2172
Rwork	0.215
R-free	0.26100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8hx5
RMSD bond length	0.028
RMSD bond angle	1.106
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.800
High resolution limit [Å]	1.757	7.740	1.760
Number of reflections	42746	586	3115
<I/σ(I)>	22.6
Completeness [%]	99.9
Redundancy	25.05
CC(1/2)	0.999	1.000	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	20 mM Tris, 200 mM NaCl, pH7.5