1J98

The 1.2 Angstrom Structure of Bacillus subtilis LuxS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS BEAMLINE PX14.2
Synchrotron site	SRS
Beamline	PX14.2
Temperature [K]	100
Detector technology	CCD
Collection date	2001-04-09
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9780
Spacegroup name	P 65 2 2
Unit cell lengths	62.780, 62.780, 149.580
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	10.000 - 1.200
R-factor	0.126 *
Rwork	0.126
R-free	0.14600
Structure solution method	MIR
RMSD bond length	0.012
RMSD bond angle	1.563
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MLPHARE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.048	0.257
Total number of observations	288300 *
Number of reflections	53328
<I/σ(I)>	32.9	2.8
Completeness [%]	96.5	63.6 *
Redundancy	5.5	2.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	290	1.8 - 2.4M Ammonium sulphate, 0.1M Tris-HCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 290K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	ammonium sulfate	1.8-2.2 (M)
2	1	reservoir	Tris-HCl	0.1 (M)