8H0A

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

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)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	65.407, 72.616, 82.994
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	28.400 - 1.940
R-factor	0.195
Rwork	0.193
R-free	0.23100
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 31, 2020, built on 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]	63.887	1.974
High resolution limit [Å]	1.940	1.940
Rmeas	0.071	0.759
Rpim	0.027	0.287
Number of reflections	55927	2776
<I/σ(I)>	18.2	2.3
Completeness [%]	99.3	98.4
Redundancy	6.8	6.9
CC(1/2)	0.999	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The crystal of ValTLH in complex with lauric acid was grown in a drop containing 1.0 ul of protein solution (10 mg/ml in the buffer 10 mM HEPES pH 7.5, 150 mM NaCl, 1 mM DTT, 200 mM NDSB201 with 3 mM sodium laurate) and 1.0 ul of reservoir solution (17.5% polyethylene glycol 3350, 0.2 M magnesium formate).