6NIG

Crystal structure of the human TLR2-Diprovocim complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2016-03-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97934
Spacegroup name	P 1 21 1
Unit cell lengths	66.098, 201.252, 109.359
Unit cell angles	90.00, 94.26, 90.00

Refinement procedure

Resolution	37.761 - 2.350
R-factor	0.2105
Rwork	0.210
R-free	0.23610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2z7x
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.340
High resolution limit [Å]	2.300	6.240	2.300
Rmerge	0.071	0.043	0.745
Rmeas	0.080	0.049	0.839
Rpim	0.036	0.022	0.376
Total number of observations	506871
Number of reflections	118654	6109	4963
<I/σ(I)>	8.2
Completeness [%]	94.7	95.8	79.2
Redundancy	4.3	4.6	3.8
CC(1/2)		0.998	0.755

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.2 M ammonium citrate tribasic, pH 7.0, 0.1 M imidazole, pH 7.5, 18% PEG1900 MME