8H0D

Structure of the thermolabile hemolysin from Vibrio alginolyticus (in complex with docosahexaenoic 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	2021-10-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97852
Spacegroup name	P 1 21 1
Unit cell lengths	65.671, 72.130, 83.489
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	81.779 - 2.010
R-factor	0.193
Rwork	0.191
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6jkz
RMSD bond length	0.010
RMSD bond angle	1.000
Data reduction software	XDS (Jan 10, 2022, built on 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]	81.779	2.014
High resolution limit [Å]	2.008	2.008
Rmeas	0.083	0.927
Rpim	0.032	0.365
Number of reflections	51148	479
<I/σ(I)>	14.8	2
Completeness [%]	99.9
Redundancy	6.7
CC(1/2)	0.997	0.865

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	The crystal of ValTLH in complex with docosahexaenoic acid was grown in a drop containing 1.0 ul of protein solution (6 mg/ml in the buffer 10 mM HEPES pH 7.5, 150 mM NaCl, 1 mM DTT, 300mM NDSB201 with 1.25 mM docosahexaenoic acid) and 1.0 ul of reservoir solution (25% polyethylene glycol 20000, 0.15 M magnesium formate).