2FQT

Crystal structure of B.subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3S)-2,3-dihydroxy-3-N-hydroxycarbamoyl-propylmercapto]butyric acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2005-01-01
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 65 2 2
Unit cell lengths	62.860, 62.860, 148.570
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.380 - 1.790
R-factor	0.194
Rwork	0.194
R-free	0.22600
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ycl
RMSD bond length	0.004
RMSD bond angle	1.200
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	CrystalClear (D*TREK (MSC/RIGAKU))
Phasing software	CNS
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.380	1.860
High resolution limit [Å]	1.790	1.790
Rmerge	0.194	0.203
Number of reflections	15622
<I/σ(I)>	17.2	3.9
Completeness [%]	91.1	54.5
Redundancy	5.5	1.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	295	0.1M HEPES, 2.2M Ammonium sulfate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K