9UEM

Metallo-Beta-Lactamase VIM-2 in Complex with MBL/SBL Inhibitor FB1-12

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	2024-10-12
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 2
Unit cell lengths	91.440, 46.260, 64.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.530 - 1.800
R-factor	0.1708
Rwork	0.168
R-free	0.19970
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.029
RMSD bond angle	1.121
Data reduction software	autoPX
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.530	37.530	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.158	0.034	1.147
Rmeas	0.172
Rpim	0.067
Number of reflections	25442	341	1584
<I/σ(I)>	14.4
Completeness [%]	98.0
Redundancy	11.858

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Mg(COOH)2, 28-35% PEG3350