2FQO

Crystal structure of B. subtilis LuxS in complex with (2S)-2-Amino-4-[(2R,3R)-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
Spacegroup name	P 65 2 2
Unit cell lengths	62.810, 62.810, 148.640
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	27.200 - 1.870
R-factor	0.191
Rwork	0.191
R-free	0.22100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1ycl
RMSD bond length	0.005
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]	27.200	1.950
High resolution limit [Å]	1.870	1.870
Rmerge	0.052	0.184
Number of reflections	14882
<I/σ(I)>	22	3.1
Completeness [%]	98.6	98.6
Redundancy	5.9	90.6

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