1FYX

CRYSTAL STRUCTURE OF P681H MUTANT OF TIR DOMAIN OF HUMAN TLR2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 32-ID
Synchrotron site	APS
Beamline	32-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2000-03-16
Detector	MARRESEARCH
Spacegroup name	P 62 2 2
Unit cell lengths	122.100, 122.100, 92.100
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 2.800
R-factor	0.242
Rwork	0.242
R-free	0.28400
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.059	0.232
Number of reflections	10002
<I/σ(I)>	28
Completeness [%]	96.0	68
Redundancy	8	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.8	277	100 mM cacodylate, 10 % PEG 8000, 20 % DMSO, 200 mM MgCl2, 5 mM DTT, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 4K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	cacodylate	100 (mM)
2	1	reservoir	PEG8000	10 (%)
3	1	reservoir	DMSO	20 (%(v/v))
4	1	reservoir		200 (mM)
5	1	reservoir	dithiothreitol	5 (mM)