7DHF

Vibrio vulnificus Wzb in complex with benzylphosphonate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	P 21 21 21
Unit cell lengths	60.972, 68.304, 132.959
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.715 - 1.211
R-factor	0.1447
Rwork	0.143
R-free	0.16920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2wmy
RMSD bond length	0.002
RMSD bond angle	0.589
Data reduction software	XDS (Jan 31, 2020 (BUILT 20200417))
Data scaling software	Aimless (0.5.29)
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	66.480	1.232
High resolution limit [Å]	1.211	1.211
Rmeas	0.081	1.118
Rpim	0.022	0.297
Number of reflections	161631	7689
<I/σ(I)>	17.9	2.2
Completeness [%]	95.7	92.6
Redundancy	13.6	13.9
CC(1/2)	0.999	0.933

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). The phosphate source was not defined, which was assumed to originate from the degradation or contamination of benzylphosphonate.