3FXI

Crystal structure of the human TLR4-human MD-2-E.coli LPS Ra complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-2
Synchrotron site	ESRF
Beamline	ID23-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-09-24
Detector	MARRESEARCH
Wavelength(s)	0.8726
Spacegroup name	P 21 21 21
Unit cell lengths	91.160, 103.500, 251.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.870 - 3.100
Rwork	0.241
R-free	0.28100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z65 2z66
RMSD bond length	0.009
RMSD bond angle	1.600
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.870	3.400
High resolution limit [Å]	3.100	3.100
Rmerge	0.101	0.481
Number of reflections	41586
<I/σ(I)>	13.59	3.88
Completeness [%]	94.1	86.5
Redundancy	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	278	50mM MgCl2, 0.1M Na-HEPES pH 7.5, 30% PEG MME 550, VAPOR DIFFUSION, HANGING DROP, temperature 278K