4W8G

Crystal structure of the TIR domain of the Toll-related Receptor TRR-2 from the lower metazoan Hydra magnipapillata (crystal form I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.239530
Spacegroup name	P 21 21 21
Unit cell lengths	32.260, 33.510, 109.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.755 - 1.950
R-factor	0.2522
Rwork	0.250
R-free	0.30190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	truncated form of 1FYV
RMSD bond length	0.006
RMSD bond angle	1.216
Data reduction software	XDS (March 30, 2013)
Data scaling software	XSCALE (November 3, 2014)
Phasing software	MOLREP (11.0.05)
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.760	2.000
High resolution limit [Å]	1.950	1.950
Rmerge	0.193	5.035
Number of reflections	9188
<I/σ(I)>	7.6	0.5
Completeness [%]	99.9	100
Redundancy	12	9.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM NaOAc buffer pH 5.6, 310 mM MgCl2, 20% (w/v) PEG3350