7DHE

Vibrio vulnificus Wzb in complex with benzylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9788
Spacegroup name	P 1
Unit cell lengths	44.110, 51.010, 68.590
Unit cell angles	101.85, 95.56, 103.79

Refinement procedure

Resolution	48.140 - 2.790
R-factor	0.188
Rwork	0.186
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wmy
RMSD bond length	0.010
RMSD bond angle	1.120
Data reduction software	XDS (Jan 31, 2020 (BUILT 20200417))
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.7.17)
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.140	2.833
High resolution limit [Å]	2.785	2.785
Rmeas	0.055	0.666
Rpim	0.029	0.345
Number of reflections	13744	689
<I/σ(I)>	16.4	2.3
Completeness [%]	97.9	97.9
Redundancy	3.6	3.6
CC(1/2)	0.999	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	Complex crystals were grown in drops containing 1.5 ul of protein solution (14 mg/ml protein in the buffer 10 mM HEPES, 30 mM benzylphophonate, 150 mM NaCl, 1 mM DTT, pH 7.5) and 1.5 ul of reservoir solution (100 mM HEPES pH 7.0, 25% (w/v) PEG3350).