3WHC

Crystal structure of a transcriptional regulator FadR from Bacillus subtilis in complex with stearoyl-CoA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	70.305, 88.762, 199.952
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.200
R-factor	0.2403
Rwork	0.239
R-free	0.27110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3whb
RMSD bond length	0.005
RMSD bond angle	0.963
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (refmac_5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.040	2.280
High resolution limit [Å]	2.200	2.200
Rmerge	0.076	0.256
Number of reflections	61396
<I/σ(I)>	21.1
Completeness [%]	95.1	86.9
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	9	293	25%(w/v) polyethyleneglycol 3350, 200mM lithium sulfate, 100mM Tris-Cl (pH 9) , VAPOR DIFFUSION, temperature 293K