7NUW

Crystal structure of the TIR domain of human TLR1 (crystallised with Zn2+ ions)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.972
Spacegroup name	P 62 2 2
Unit cell lengths	101.516, 101.516, 68.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.960 - 1.900
R-factor	0.2166
Rwork	0.215
R-free	0.24530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fyv
RMSD bond length	0.003
RMSD bond angle	0.498
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.960	1.968
High resolution limit [Å]	1.900	1.900
Rpim	0.017	0.875
Number of reflections	17010	1664
<I/σ(I)>	22.88	0.69
Completeness [%]	99.7
Redundancy	38.2
CC(1/2)	1.000	0.718

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	277	170 mM Ammonium acetate, 85 mM Sodium citrate tribasic dihydrate pH 5.6, 25.5% w/v Polyethylene glycol 4,000, 15% v/v glycerol (#9 from HR2-122 Hampton) + Zinc chloride(molar ratio zinc chloride:protein 1:1). Growth at +4 for 3-4 months.