9UBE

Metallo-Beta-Lactamase VIM-2 in Complex with MBL/SBL Inhibitor FB1-9

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	2024-05-05
Detector	DECTRIS PILATUS3 X CdTe 1M
Wavelength(s)	1.0000
Spacegroup name	P 21 2 21
Unit cell lengths	46.407, 64.132, 92.154
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.132 - 2.100
R-factor	0.1685
Rwork	0.164
R-free	0.21090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7yhd
RMSD bond length	0.031
RMSD bond angle	1.214
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	92.150	92.240	2.140
High resolution limit [Å]	2.100	5.700	2.100
Rmerge		0.048	0.336
Number of reflections	16626	938	792
<I/σ(I)>	12.6
Completeness [%]	99.5
Redundancy	11
CC(1/2)	0.998	0.999	0.944

Crystallization Conditions

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