8H0B

Structure of the thermolabile hemolysin from Vibrio alginolyticus (in complex with oleic acid)

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	2020-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 1 21 1
Unit cell lengths	65.813, 71.871, 83.101
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	56.300 - 1.931
R-factor	0.196
Rwork	0.195
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jkz
RMSD bond length	0.010
RMSD bond angle	0.970
Data reduction software	XDS (Jan 10, 2022 (BUILT 20220220))
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]	56.301	1.964
High resolution limit [Å]	1.931	1.931
Rmeas	0.051	0.645
Rpim	0.020	0.244
Number of reflections	57066	2812
<I/σ(I)>	20.2	2.5
Completeness [%]	99.9	100
Redundancy	6.7	6.8
CC(1/2)	0.999	0.915

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The crystal of ValTLH in complex with oleic acid was grown in a drop containing 1.0 ul of protein solution (5 mg/ml in the buffer 10 mM HEPES pH 7.5, 150 mM NaCl, 1 mM DTT, 300 mM NDSB201 with 1 mM oleoyl coenzyme A lithium salt) and 1.0 ul of reservoir solution (22% polyethylene glycol 3350, 0.15 M magnesium formate).