3H16

Crystal structure of a bacteria TIR domain, PdTIR from Paracoccus denitrificans

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	98
Collection date	2008-05-20
Wavelength(s)	0.979, 0.980, 0.855
Spacegroup name	P 21 21 21
Unit cell lengths	80.780, 85.610, 89.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.500
R-factor	0.192
Rwork	0.192
R-free	0.24300
Structure solution method	MAD
RMSD bond length	0.006
RMSD bond angle	1.237
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.060	0.028	0.192
Number of reflections	20938
<I/σ(I)>	23.711
Completeness [%]	95.4	99.7	78.8
Redundancy	3.9	3.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.1 M sodium cacodylate pH 6.0, 31% PEG 8000 and 0.2 M ammonium sulfate , VAPOR DIFFUSION, SITTING DROP, temperature 277K
1	VAPOR DIFFUSION, SITTING DROP	6	277	0.1 M sodium cacodylate pH 6.0, 31% PEG 8000 and 0.2 M ammonium sulfate , VAPOR DIFFUSION, SITTING DROP, temperature 277K