6RHW

Crystal structure of human CD11b I-domain (CD11b-I) in complex with Staphylococcus aureus octameric bi-component leukocidin LukGH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072270
Spacegroup name	P 4 21 2
Unit cell lengths	122.107, 122.107, 133.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.080 - 2.750
R-factor	0.2412
Rwork	0.239
R-free	0.28120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	LukGH dimer from the structure of its complex with mouse CD11b I-domain (CD11b-I) and the modified huCD11b-I domain (PDB code 1IDO) lacking the C-terminal alpha-helix (residues 303-315)
RMSD bond length	0.003
RMSD bond angle	0.781
Data reduction software	XDS (January 26, 2018)
Data scaling software	STARANISO (2.2.7 (8-Dec-2018))
Phasing software	PHASER (2.7.17)
Refinement software	PHENIX (1.14rc1_3177)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.081	2.994
High resolution limit [Å]	2.748	2.748
Rmerge	0.310	1.668
Rmeas	0.347	1.739
Rpim	0.090	0.486
Number of reflections	14539	902
<I/σ(I)>	7.8	1.8
Completeness [%]	53.8	15
Redundancy	12.6	12.5
CC(1/2)	0.996	0.627

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	Crystallization drops were prepared by mixing 1.0 uL LukGH/huCD11b-I complex (5.2 mg/mL) in 25 mM HEPES (pH 7.5), 1 mM MgCl2 with 0.5 uL reservoir solution containing 30% (v/v) Jeffamine-600 and 10% (v/v) DMSO.