7BER

SFX structure of the MyD88 TIR domain higher-order assembly (solved, rebuilt and refined using an identical protocol to the MicroED 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)	1.3
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	30.930 - 2.300
R-factor	0.2414
Rwork	0.239
R-free	0.28060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4w8g
RMSD bond length	0.001
RMSD bond angle	0.370
Data reduction software	Aimless
Data scaling software	CrystFEL
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14_3260)

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 mM) incubated with MyD88 TIR (60-100 mM) in 10 mM HEPES pH 7.5-8, 150 mM NaCl at 310K