1NQU

Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 6,7-dioxo-5H-8-ribitylaminolumazine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X11
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X11
Temperature [K]	100
Detector technology	CCD
Collection date	2001-06-08
Detector	MARRESEARCH
Wavelength(s)	0.84820
Spacegroup name	I 2 3
Unit cell lengths	180.570, 180.570, 180.570
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.220 * - 1.750
R-factor	0.142
Rwork	0.142
R-free	0.15700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014 *
RMSD bond angle	1.600 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.220 *	1.780
High resolution limit [Å]	1.750	1.750
Rmerge	0.062 *	0.271 *
Total number of observations	735750 *
Number of reflections	97916 *
Completeness [%]	99.9 *	98.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7 *	293	sodium-potassium tartrate, HEPES, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	reservoir	EDTA	0.5 (mM)
3	1	reservoir	sodium sulfite	0.5 (mM)
4	1	reservoir	potassium phosphate	50 (mM)	pH7.0