1NQW

Crystal Structure of Lumazine Synthase from Aquifex aeolicus in Complex with Inhibitor: 5-(6-D-ribitylamino-2,4(1H,3H)pyrimidinedione-5-yl)-1-pentyl-phosphonic acid

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	180.096, 180.096, 180.096
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.130 - 2.200
R-factor	0.161
Rwork	0.161
R-free	0.17700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016 *
RMSD bond angle	1.700 *
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]	48.130	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.090 *	0.300 *
Total number of observations	377239 *
Number of reflections	49238 *
Completeness [%]	100.0	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7 *	293	PEG 400, lithium sulphate, MOPS, pH 6.5, 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