3ANG

Crystal structure of Thermus thermophilus FadR in complex with E. coli-derived dodecyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-06
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.9789
Spacegroup name	P 21 21 21
Unit cell lengths	99.182, 104.857, 109.816
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.310 - 2.250
Rwork	0.220
R-free	0.26300
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE (2.12)
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.069	0.041	0.213
Number of reflections	55061
<I/σ(I)>	15.7	61.9	11
Completeness [%]	99.6	99.3	97.4
Redundancy	6.7	5.7	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	20% PEG 3350, 0.2M DIAMMONIUM HYDROGEN PHOSPHATE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 293K, pH 8.5