3UB4

S180L variant of TIR domain of Mal/TIRAP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 43 21 2
Unit cell lengths	87.172, 87.172, 80.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.990 - 3.100
R-factor	0.226
Rwork	0.226
R-free	0.25400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ub2
RMSD bond length	0.009
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.210
High resolution limit [Å]	3.100	3.100
Number of reflections	6063
Completeness [%]	90.0	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	0.1M Tris, 12-15% Glycerol, 0.2-0.3M sodium chloride, 10mM DTT, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298.0K