7L6W

SFX structure of the MyD88 TIR domain higher-order assembly

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	300
Detector technology	PIXEL
Collection date	2015-12-17
Detector	CS-PAD CXI-1
Wavelength(s)	1.3140
Spacegroup name	C 1 2 1
Unit cell lengths	100.400, 31.500, 54.500
Unit cell angles	90.00, 107.40, 90.00

Refinement procedure

Resolution	30.940 - 2.300
R-factor	0.2384
Rwork	0.233
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7beq
RMSD bond length	0.002
RMSD bond angle	1.191
Data reduction software	Aimless
Data scaling software	Aimless (0.7.4)
Phasing software	REFMAC (v5)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.940	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	7118	560
<I/σ(I)>	2.6	1.1
Completeness [%]	95.8	78.1
Redundancy	1	1
CC(1/2)	0.900	0.360

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	BATCH MODE		310	MAL TIR (0.5-3 micromolar) was incubated with MyD88 TIR domain (60-100 micromolar) in 10 millimolar HEPES at pH 7.5-8, 150 millimolar NaCl at 298-310K.